4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid

C22H20N2O5S2 — CID 18618280

IUPAC4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC(S)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H20N2O5S2/c25-21(23-17-8-5-15(6-9-17)22(26)27)20-12-18(30)13-24(20)31(28,29)19-10-7-14-3-1-2-4-16(14)11-19/h1-11,18,20,30H,12-13H2,(H,23,25)(H,26,27)
InChIKeyUTTZUESZMBWWDC-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.24
Rot. Bonds5

About 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid

4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid (PubChem CID 18618280) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
PubChem CID18618280
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC(S)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H20N2O5S2/c25-21(23-17-8-5-15(6-9-17)22(26)27)20-12-18(30)13-24(20)31(28,29)19-10-7-14-3-1-2-4-16(14)11-19/h1-11,18,20,30H,12-13H2,(H,23,25)(H,26,27)
InChIKeyUTTZUESZMBWWDC-UHFFFAOYSA-N
XLogP3.24
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
CID 87884537
(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
CID 87884483
4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618498
4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid
CID 18618293
(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone
CID 18618378
methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
CID 86585058
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 87833216
3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
CID 87833219
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
CID 22671709
(2S)-N-(3-fluorophenyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 8779300

Frequently Asked Questions

What is the IUPAC name of 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid (CID 18618280) is 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CC(S)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid?
The InChIKey is UTTZUESZMBWWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c25-21(23-17-8-5-15(6-9-17)22(26)27)20-12-18(30)13-24(20)31(28,29)19-10-7-14-3-1-2-4-16(14)11-19/h1-11,18,20,30H,12-13H2,(H,23,25)(H,26,27).
What are the key properties of 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid?
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid has a molecular weight of 456.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 18618280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).