3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid

C19H20N2O5S — CID 3242230

IUPAC3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C19H20N2O5S/c22-18(20-16-8-4-7-15(12-16)19(23)24)14-6-5-9-17(13-14)27(25,26)21-10-2-1-3-11-21/h4-9,12-13H,1-3,10-11H2,(H,20,22)(H,23,24)
InChIKeyNMLTYVFSQJBYCF-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.81
Rot. Bonds5

About 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid

3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid (PubChem CID 3242230) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
PubChem CID3242230
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C19H20N2O5S/c22-18(20-16-8-4-7-15(12-16)19(23)24)14-6-5-9-17(13-14)27(25,26)21-10-2-1-3-11-21/h4-9,12-13H,1-3,10-11H2,(H,20,22)(H,23,24)
InChIKeyNMLTYVFSQJBYCF-UHFFFAOYSA-N
XLogP2.81
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-[3-(benzenesulfonamido)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46474292
3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259
3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1315383
3-piperidin-1-ylsulfonyl-N-pyridin-3-ylbenzamide
CID 812621
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-piperidin-1-ylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 38829121
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
N-(3,4-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2682841

Frequently Asked Questions

What is the IUPAC name of 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid (CID 3242230) is 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The InChIKey is NMLTYVFSQJBYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-18(20-16-8-4-7-15(12-16)19(23)24)14-6-5-9-17(13-14)27(25,26)21-10-2-1-3-11-21/h4-9,12-13H,1-3,10-11H2,(H,20,22)(H,23,24).
What are the key properties of 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid has a molecular weight of 388.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 3242230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).