1H-Tetrazole-1-acetic acid, 5-[[[[[2-[1-[[[2-chloro-5-[(hexadecylsulfonyl)amino]phenyl]carbonyl]-3,3-dimethyl-2-oxobutoxy]-5-nitrophenyl]methyl]ethylamino]carbonyl]thio]-, propyl ester
Basic information
- CAS
121604-72-6- Standard SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc([N+](=O)[O-])cc2CN(CC)C(=O)Sc2nnnn2CC(=O)OCCC)C(=O)C(C)(C)C)c1- InChIKey
IFKXQVJXYJJNAH-UHFFFAOYSA-N- Molecular formula
- C45H67ClN8O10S2
- Average molar mass
- 979.6 g/mol
- Monoisotopic mass
- 978.4110104
Overview
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Names & identifiers
- Preferred name
- 1H-Tetrazole-1-acetic acid, 5-[[[[[2-[1-[[[2-chloro-5-[(hexadecylsulfonyl)amino]phenyl]carbonyl]-3,3-dimethyl-2-oxobutoxy]-5-nitrophenyl]methyl]ethylamino]carbonyl]thio]-, propyl ester
- IUPAC
- propyl 2-[5-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl-ethylcarbamoyl]sulfanyltetrazol-1-yl]acetate
Names & synonyms
SCHEMBL14002151IFKXQVJXYJJNAH-UHFFFAOYSA-NDTXSID501387460121604-72-61H-Tetrazole-1-acetic acid, 5-[[[[[2-[1-[[[2-chloro-5-[(hexadecylsulfonyl)amino]phenyl]carbonyl]-3,3-dimethyl-2-oxobutoxy]-5-nitrophenyl]methyl]ethylamino]carbonyl]thio]-, propyl ester
Database identifiers
- CAS
121604-72-6- PubChem CID
- 15095445
- DTXSID
DTXSID501387460
Properties
Computed structural properties
- XLogP
- 12.9
- Topological polar surface area
- 271 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 33
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,600
Related reactions
0 records
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Compound notes
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