4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid

C19H18Cl2N2O5S — CID 15991088

IUPAC4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2N2O5S/c20-15-11-16(21)17(29(27,28)23-8-2-1-3-9-23)10-14(15)18(24)22-13-6-4-12(5-7-13)19(25)26/h4-7,10-11H,1-3,8-9H2,(H,22,24)(H,25,26)
InChIKeyODUHNAJOWZOAJY-UHFFFAOYSA-N
MW457.34 g/mol
LogP4.12
Rot. Bonds5

About 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid

4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid (PubChem CID 15991088) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
PubChem CID15991088
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2N2O5S/c20-15-11-16(21)17(29(27,28)23-8-2-1-3-9-23)10-14(15)18(24)22-13-6-4-12(5-7-13)19(25)26/h4-7,10-11H,1-3,8-9H2,(H,22,24)(H,25,26)
InChIKeyODUHNAJOWZOAJY-UHFFFAOYSA-N
XLogP4.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Dichloro-N-phenyl-5-(piperidine-1-sulfonyl)benzamide
CID 1107106
2-[5-(Azepane-1-sulfonyl)-2-chloro-benzoylamino]-benzoic acid
CID 1043267
3-[[[3-(1-Azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]benzoic acid
CID 1251694
2-{[2,4-Dichloro-5-(1-piperidinylsulfonyl)benzoyl]amino}benzoic acid
CID 1216381
Methyl 4-[(2,4-dichloro-5-morpholin-4-ylsulfonylbenzoyl)amino]-2,6-difluorobenzoate
CID 132191122
Tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
CID 162715155
4-(4-Chloro-3-phenylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1087378
3-(2-Chloro-5-p-tolylsulfamoyl-benzoylamino)-benzoic acid
CID 1105117
2-(5-Benzylsulfamoyl-2-chloro-benzoylamino)-benzoic acid
CID 1119036
4-[({4-[(2-Chlorobenzoyl)amino]phenyl}sulfonyl)amino]benzoic acid
CID 1332631
4-Chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid
CID 7996291
2-Chloro-5-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid;propan-2-ol
CID 16196519

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The IUPAC name of 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid (CID 15991088) is 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The InChIKey is ODUHNAJOWZOAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c20-15-11-16(21)17(29(27,28)23-8-2-1-3-9-23)10-14(15)18(24)22-13-6-4-12(5-7-13)19(25)26/h4-7,10-11H,1-3,8-9H2,(H,22,24)(H,25,26).
What are the key properties of 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid has a molecular weight of 457.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 15991088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).