4-Methoxy-3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}benzoic acid

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Basic information

CAS: 748776-35-4
Standard SMILES: COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIKey: AWDBPBCRHQVNHE-UHFFFAOYSA-N
Molecular formula: C17H19N3O5S
Average molar mass: 377.4 g/mol
Monoisotopic mass: 377.10454189

Names & identifiers

Preferred name: 4-Methoxy-3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}benzoic acid
IUPAC: 4-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid

Names & synonyms

748776-35-44-methoxy-3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}benzoic acid4-Methoxy-3-(4-pyridin-2-yl-piperazine-1-sulfonyl)-benzoic acid4-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid4-methoxy-3-[4-(pyridin-2-yl)piperazine-1-sulfonyl]benzoic acidMLS001171085CHEMBL1386677DTXSID601167756HMS2909A12AKOS000114780SMR000590666CS-0218357

Show more names

EN300-00661G26406Z457043714-methoxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonyl-benzoate4-Methoxy-3-[[4-(2-pyridinyl)-1-piperazinyl]sulfonyl]benzoic acid4-methoxy-3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}benzoicacid

Database identifiers

CAS: 748776-35-4
PubChem CID: 3757066
DTXSID: DTXSID601167756
ChEMBL: CHEMBL1386677

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 108 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 26
Formal charge: 0
Complexity: 586

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Compound notes

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