4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid

C27H24ClN3O4S — CID 139608942

IUPAC4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2cccnc2)Cc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClN3O4S/c28-24-11-13-25(14-12-24)36(34,35)30-26-6-2-1-5-23(26)19-31(18-21-4-3-15-29-16-21)17-20-7-9-22(10-8-20)27(32)33/h1-16,30H,17-19H2,(H,32,33)
InChIKeyKOCMIMFBZKROSC-UHFFFAOYSA-N
MW522.03 g/mol
LogP5.44
Rot. Bonds10

About 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid

4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid (PubChem CID 139608942) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
PubChem CID139608942
Molecular FormulaC27H24ClN3O4S
Molecular Weight522.03 g/mol
Exact Mass521.12
IUPAC Name4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2cccnc2)Cc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClN3O4S/c28-24-11-13-25(14-12-24)36(34,35)30-26-6-2-1-5-23(26)19-31(18-21-4-3-15-29-16-21)17-20-7-9-22(10-8-20)27(32)33/h1-16,30H,17-19H2,(H,32,33)
InChIKeyKOCMIMFBZKROSC-UHFFFAOYSA-N
XLogP5.44
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608893
4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride
CID 139608945
sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608917
N-methyl-4-[(2-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 86976183
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 17132732
sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate
CID 139608897
4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608988
2-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687615
2-[(4-chlorophenyl)sulfonylamino]-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 38743723
N-[(4-chlorophenyl)methyl]-N-methyl-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 27773866
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid
CID 10346995

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid (CID 139608942) is 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CN(Cc2cccnc2)Cc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is KOCMIMFBZKROSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c28-24-11-13-25(14-12-24)36(34,35)30-26-6-2-1-5-23(26)19-31(18-21-4-3-15-29-16-21)17-20-7-9-22(10-8-20)27(32)33/h1-16,30H,17-19H2,(H,32,33).
What are the key properties of 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 522.03 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 139608942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).