2-Amino-3-[4-[bis(2-chloroethyl)amino]phenyl]sulfonylpropanoic acid
Basic information
- CAS
6972-97-0- Standard SMILES
NC(CS(=O)(=O)c1ccc(N(CCCl)CCCl)cc1)C(=O)O- InChIKey
JEEKRENZVVWZTM-UHFFFAOYSA-N- Molecular formula
- C13H18Cl2N2O4S
- Average molar mass
- 369.3 g/mol
- Monoisotopic mass
- 368.0364336
Names & identifiers
- Preferred name
- 2-Amino-3-[4-[bis(2-chloroethyl)amino]phenyl]sulfonylpropanoic acid
- IUPAC
- 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]sulfonylpropanoic acid
Names & synonyms
6972-97-0NSC2689782-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]sulfonylpropanoic acidDTXSID00313329NSC62394NSC-62394NSC-2689783-{4-[Bis(2-chloroethyl)amino]benzene-1-sulfonyl}alanine
Database identifiers
- CAS
6972-97-0- PubChem CID
- 320659
- DTXSID
DTXSID00313329
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 441
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Compound notes
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