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

C23H24ClN3O4S — CID 139608893

IUPAC4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
SMILESCC(CN(Cc1ccc(C(=O)O)cc1)Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-17(26-32(30,31)22-10-8-21(24)9-11-22)14-27(16-19-3-2-12-25-13-19)15-18-4-6-20(7-5-18)23(28)29/h2-13,17,26H,14-16H2,1H3,(H,28,29)
InChIKeyUSEKUKBADHIDGH-UHFFFAOYSA-N
MW473.98 g/mol
LogP3.80
Rot. Bonds10

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

4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid (PubChem CID 139608893) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
PubChem CID139608893
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
SMILESCC(CN(Cc1ccc(C(=O)O)cc1)Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-17(26-32(30,31)22-10-8-21(24)9-11-22)14-27(16-19-3-2-12-25-13-19)15-18-4-6-20(7-5-18)23(28)29/h2-13,17,26H,14-16H2,1H3,(H,28,29)
InChIKeyUSEKUKBADHIDGH-UHFFFAOYSA-N
XLogP3.80
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride
CID 139608945
4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608988
4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608942
sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608917
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 17132732
3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711395
4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 46988991
methyl 4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]benzoate
CID 15232186
1-[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55938622
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
2-chloro-N-propan-2-yl-5-(propan-2-ylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
CID 60556723
4-(propan-2-ylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 36866769

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid (CID 139608893) is 4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid is CC(CN(Cc1ccc(C(=O)O)cc1)Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is USEKUKBADHIDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-17(26-32(30,31)22-10-8-21(24)9-11-22)14-27(16-19-3-2-12-25-13-19)15-18-4-6-20(7-5-18)23(28)29/h2-13,17,26H,14-16H2,1H3,(H,28,29).
What are the key properties of 4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 473.98 g/mol, XLogP of 3.80, 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]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 139608893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).