(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide

C13H17FN2O3S — CID 128977313

IUPAC(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c(F)c1
InChIInChI=1S/C13H17FN2O3S/c1-8-3-4-12(11(14)5-8)20(18,19)16-6-9(2)10(7-16)13(15)17/h3-5,9-10H,6-7H2,1-2H3,(H2,15,17)/t9-,10-/m1/s1
InChIKeyVEABGQMHEUIDDQ-NXEZZACHSA-N
MW300.36 g/mol
LogP0.88
Rot. Bonds3

About (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide (PubChem CID 128977313) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
PubChem CID128977313
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c(F)c1
InChIInChI=1S/C13H17FN2O3S/c1-8-3-4-12(11(14)5-8)20(18,19)16-6-9(2)10(7-16)13(15)17/h3-5,9-10H,6-7H2,1-2H3,(H2,15,17)/t9-,10-/m1/s1
InChIKeyVEABGQMHEUIDDQ-NXEZZACHSA-N
XLogP0.88
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
(3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 154744903
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
1-(2,4-difluorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585524
(3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977173
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide (CID 128977313) is (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c(F)c1.
What is the InChIKey of (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
The InChIKey is VEABGQMHEUIDDQ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-8-3-4-12(11(14)5-8)20(18,19)16-6-9(2)10(7-16)13(15)17/h3-5,9-10H,6-7H2,1-2H3,(H2,15,17)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128977313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).