1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C13H15N3O3S — CID 106832975

IUPAC1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCCC2C(N)=O)ccc1C#N
InChIInChI=1S/C13H15N3O3S/c1-9-7-11(5-4-10(9)8-14)20(18,19)16-6-2-3-12(16)13(15)17/h4-5,7,12H,2-3,6H2,1H3,(H2,15,17)
InChIKeyUMHMIGOMIGBPSU-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.51
Rot. Bonds3

About 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide

1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 106832975) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID106832975
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCCC2C(N)=O)ccc1C#N
InChIInChI=1S/C13H15N3O3S/c1-9-7-11(5-4-10(9)8-14)20(18,19)16-6-2-3-12(16)13(15)17/h4-5,7,12H,2-3,6H2,1H3,(H2,15,17)
InChIKeyUMHMIGOMIGBPSU-UHFFFAOYSA-N
XLogP0.51
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079082
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide
CID 81281732
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42912980
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpyrrolidine-2-carboxamide
CID 49454548
(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2392292
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
CID 106920510

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 106832975) is 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1cc(S(=O)(=O)N2CCCC2C(N)=O)ccc1C#N.
What is the InChIKey of 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is UMHMIGOMIGBPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-7-11(5-4-10(9)8-14)20(18,19)16-6-2-3-12(16)13(15)17/h4-5,7,12H,2-3,6H2,1H3,(H2,15,17).
What are the key properties of 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 293.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 106832975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).