4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid

C16H16N2O5S3 — CID 18618498

IUPAC4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC(S)CN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C16H16N2O5S3/c19-15(17-11-5-3-10(4-6-11)16(20)21)13-8-12(24)9-18(13)26(22,23)14-2-1-7-25-14/h1-7,12-13,24H,8-9H2,(H,17,19)(H,20,21)
InChIKeyKSRRLIZNROSLOH-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.15
Rot. Bonds5

About 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid

4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid (PubChem CID 18618498) has the molecular formula C16H16N2O5S3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid
PubChem CID18618498
Molecular FormulaC16H16N2O5S3
Molecular Weight412.51 g/mol
Exact Mass412.02
IUPAC Name4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC(S)CN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C16H16N2O5S3/c19-15(17-11-5-3-10(4-6-11)16(20)21)13-8-12(24)9-18(13)26(22,23)14-2-1-7-25-14/h1-7,12-13,24H,8-9H2,(H,17,19)(H,20,21)
InChIKeyKSRRLIZNROSLOH-UHFFFAOYSA-N
XLogP2.15
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
(2S)-N-(4-fluorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614841
(2R)-N-(4-chlorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614814
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
(2S)-N-(4-methylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 27452267
(3S)-N-(4-carbamoylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9076312
N-[4-(cyclopentylmethylamino)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 56555653
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686
4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
CID 68885050
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583
N-(4-iodophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2388200

Frequently Asked Questions

What is the IUPAC name of 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid (CID 18618498) is 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CC(S)CN2S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid?
The InChIKey is KSRRLIZNROSLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S3/c19-15(17-11-5-3-10(4-6-11)16(20)21)13-8-12(24)9-18(13)26(22,23)14-2-1-7-25-14/h1-7,12-13,24H,8-9H2,(H,17,19)(H,20,21).
What are the key properties of 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid?
4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid has a molecular weight of 412.51 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 18618498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).