1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid

C14H15NO4S — CID 166258709

IUPAC1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1S(=O)(=O)c1ccc(C2CC2)cc1
InChIInChI=1S/C14H15NO4S/c16-14(17)13-2-1-9-15(13)20(18,19)12-7-5-11(6-8-12)10-3-4-10/h1-2,5-8,10,13H,3-4,9H2,(H,16,17)
InChIKeyYPTZKBWDFNEOJS-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.58
Rot. Bonds4

About 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid

1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 166258709) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID166258709
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1S(=O)(=O)c1ccc(C2CC2)cc1
InChIInChI=1S/C14H15NO4S/c16-14(17)13-2-1-9-15(13)20(18,19)12-7-5-11(6-8-12)10-3-4-10/h1-2,5-8,10,13H,3-4,9H2,(H,16,17)
InChIKeyYPTZKBWDFNEOJS-UHFFFAOYSA-N
XLogP1.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-acetyl-1-(4-cyclopropylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 91157116
methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 122456120
1-cyclopropyl-4-(tribromomethylsulfonyl)benzene
CID 71043483
(2R)-1-(4-acetamidophenyl)sulfonyl-N-cyclohexyl-2,5-dihydropyrrole-2-carboxamide
CID 16672296
1-(4-methoxyphenyl)sulfonyl-3-phenyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 70032824
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102227962
1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
CID 3720140
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236
1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
CID 16655996
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 119126258
[1-(4-cyclohexylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582148

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid (CID 166258709) is 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid is O=C(O)C1C=CCN1S(=O)(=O)c1ccc(C2CC2)cc1.
What is the InChIKey of 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is YPTZKBWDFNEOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-14(17)13-2-1-9-15(13)20(18,19)12-7-5-11(6-8-12)10-3-4-10/h1-2,5-8,10,13H,3-4,9H2,(H,16,17).
What are the key properties of 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 166258709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).