3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid

C16H18N2O5S — CID 119221019

IUPAC3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NC(C)CC(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-11-3-5-14(6-4-11)24(22,23)18-8-7-13(10-18)16(21)17-12(2)9-15(19)20/h3-8,10,12H,9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyZFVFADQZYFRPRD-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.63
Rot. Bonds6

About 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid

3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid (PubChem CID 119221019) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
PubChem CID119221019
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NC(C)CC(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-11-3-5-14(6-4-11)24(22,23)18-8-7-13(10-18)16(21)17-12(2)9-15(19)20/h3-8,10,12H,9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyZFVFADQZYFRPRD-UHFFFAOYSA-N
XLogP1.63
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-methoxypropan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 95305472
N-[2-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120830377
N-[(2R)-2-(ethylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120652815
2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119199273
3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
CID 119220917
1-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119176545
1-(4-methylphenyl)sulfonyl-N-[(2-methylpyrimidin-5-yl)methyl]pyrrole-3-carboxamide
CID 146501012
3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid
CID 119191230
2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid
CID 10589806
1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 146501073
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide
CID 146501054
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride
CID 120946680

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid (CID 119221019) is 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid is Cc1ccc(S(=O)(=O)n2ccc(C(=O)NC(C)CC(=O)O)c2)cc1.
What is the InChIKey of 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid?
The InChIKey is ZFVFADQZYFRPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-11-3-5-14(6-4-11)24(22,23)18-8-7-13(10-18)16(21)17-12(2)9-15(19)20/h3-8,10,12H,9H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid?
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid has a molecular weight of 350.40 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119221019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).