3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid

C18H17ClN2O5S — CID 1315383

IUPAC3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1
InChIInChI=1S/C18H17ClN2O5S/c19-16-7-6-14(27(25,26)21-8-1-2-9-21)11-15(16)17(22)20-13-5-3-4-12(10-13)18(23)24/h3-7,10-11H,1-2,8-9H2,(H,20,22)(H,23,24)
InChIKeyODBFBLZNCCKIBP-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.08
Rot. Bonds5

About 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid

3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid (PubChem CID 1315383) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
PubChem CID1315383
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1
InChIInChI=1S/C18H17ClN2O5S/c19-16-7-6-14(27(25,26)21-8-1-2-9-21)11-15(16)17(22)20-13-5-3-4-12(10-13)18(23)24/h3-7,10-11H,1-2,8-9H2,(H,20,22)(H,23,24)
InChIKeyODBFBLZNCCKIBP-UHFFFAOYSA-N
XLogP3.08
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-benzamidophenyl)-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 1240122
2-chloro-N-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9341600
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26087816
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
3-[(2-chloro-5-sulfamoylbenzoyl)amino]benzoic acid
CID 1144108
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652
2-chloro-N-(3-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1381657
2-chloro-N-(3-cyclopentyloxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55563879
2-chloro-N-(4-chloro-3-cyanophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55480384
2,3-dichloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 42991910

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid (CID 1315383) is 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The InChIKey is ODBFBLZNCCKIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-16-7-6-14(27(25,26)21-8-1-2-9-21)11-15(16)17(22)20-13-5-3-4-12(10-13)18(23)24/h3-7,10-11H,1-2,8-9H2,(H,20,22)(H,23,24).
What are the key properties of 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid has a molecular weight of 408.86 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 1315383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).