3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride

C21H19Cl2N3O6S — CID 19032978

IUPAC3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(NC(=O)C(COc2cccnc2)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O6S.ClH/c22-15-6-8-18(9-7-15)32(29,30)25-19(13-31-17-5-2-10-23-12-17)20(26)24-16-4-1-3-14(11-16)21(27)28;/h1-12,19,25H,13H2,(H,24,26)(H,27,28);1H
InChIKeyZEAJVDCMYNKXJF-UHFFFAOYSA-N
MW512.37 g/mol
LogP3.22
Rot. Bonds9

About 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride

3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride (PubChem CID 19032978) has the molecular formula C21H19Cl2N3O6S and a molecular weight of 512.37 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride
PubChem CID19032978
Molecular FormulaC21H19Cl2N3O6S
Molecular Weight512.37 g/mol
Exact Mass511.04
IUPAC Name3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(NC(=O)C(COc2cccnc2)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O6S.ClH/c22-15-6-8-18(9-7-15)32(29,30)25-19(13-31-17-5-2-10-23-12-17)20(26)24-16-4-1-3-14(11-16)21(27)28;/h1-12,19,25H,13H2,(H,24,26)(H,27,28);1H
InChIKeyZEAJVDCMYNKXJF-UHFFFAOYSA-N
XLogP3.22
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid;hydrochloride
CID 19032984
5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid
CID 67706916
methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate
CID 67706825
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[2-(4-chlorophenoxy)propanoylamino]benzoic acid
CID 19176856
N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890775
N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 51162183
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
(2S)-N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide
CID 8572325
(2S)-2-(3-chlorophenoxy)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 93486859
ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
CID 19032903

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride (CID 19032978) is 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(NC(=O)C(COc2cccnc2)NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride?
The InChIKey is ZEAJVDCMYNKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6S.ClH/c22-15-6-8-18(9-7-15)32(29,30)25-19(13-31-17-5-2-10-23-12-17)20(26)24-16-4-1-3-14(11-16)21(27)28;/h1-12,19,25H,13H2,(H,24,26)(H,27,28);1H.
What are the key properties of 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride?
3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride has a molecular weight of 512.37 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 19032978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).