2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid

C16H16N2O5S2 — CID 6503300

IUPAC2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCC2)cs1
InChIInChI=1S/C16H16N2O5S2/c19-15(17-13-6-2-1-5-12(13)16(20)21)14-9-11(10-24-14)25(22,23)18-7-3-4-8-18/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,19)(H,20,21)
InChIKeyCFSYIHNWVCVSJM-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.48
Rot. Bonds5

About 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid

2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 6503300) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID6503300
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC Name2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCC2)cs1
InChIInChI=1S/C16H16N2O5S2/c19-15(17-13-6-2-1-5-12(13)16(20)21)14-9-11(10-24-14)25(22,23)18-7-3-4-8-18/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,19)(H,20,21)
InChIKeyCFSYIHNWVCVSJM-UHFFFAOYSA-N
XLogP2.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carbonyl]amino]benzoic acid
CID 6503539
2-[[4-(propan-2-ylsulfamoyl)thiophene-2-carbonyl]amino]benzoic acid
CID 6504079
N-(4-hydroxyphenyl)-4-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 6503247
N-(2,4-dimethylphenyl)-4-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 6503249
N-(4-chlorophenyl)-4-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 6503298
N-pyridin-3-yl-4-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 6503342
N-(3-bromophenyl)-4-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 171989504
4-(azepan-1-ylsulfonyl)-N-methylthiophene-2-carboxamide
CID 6503439
N-(2-methylphenyl)-4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 6503536
4-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 6503287
4-piperidin-1-ylsulfonyl-N-propan-2-ylthiophene-2-carboxamide
CID 6503269
N-tert-butyl-4-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 6503315

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid (CID 6503300) is 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCC2)cs1.
What is the InChIKey of 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is CFSYIHNWVCVSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c19-15(17-13-6-2-1-5-12(13)16(20)21)14-9-11(10-24-14)25(22,23)18-7-3-4-8-18/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,19)(H,20,21).
What are the key properties of 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 380.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 6503300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).