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

C14H20N2O3S — CID 154744903

IUPAC(3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
SMILESCCc1ccccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C14H20N2O3S/c1-3-11-6-4-5-7-13(11)20(18,19)16-8-10(2)12(9-16)14(15)17/h4-7,10,12H,3,8-9H2,1-2H3,(H2,15,17)/t10-,12-/m1/s1
InChIKeyKBLCRGOICROZAF-ZYHUDNBSSA-N
MW296.39 g/mol
LogP0.99
Rot. Bonds4

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

(3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide (PubChem CID 154744903) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
PubChem CID154744903
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
SMILESCCc1ccccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C14H20N2O3S/c1-3-11-6-4-5-7-13(11)20(18,19)16-8-10(2)12(9-16)14(15)17/h4-7,10,12H,3,8-9H2,1-2H3,(H2,15,17)/t10-,12-/m1/s1
InChIKeyKBLCRGOICROZAF-ZYHUDNBSSA-N
XLogP0.99
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103747
(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977313
1-(2-ethylphenyl)sulfonyl-3-methylpiperazine
CID 120710396
1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716572
1-(2-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706008
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
1-(2-ethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 120710068
(3S,4S)-4-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 128982987
(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 139013720
1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79183302

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide (CID 154744903) is (3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide is CCc1ccccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
The InChIKey is KBLCRGOICROZAF-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-11-6-4-5-7-13(11)20(18,19)16-8-10(2)12(9-16)14(15)17/h4-7,10,12H,3,8-9H2,1-2H3,(H2,15,17)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide has a molecular weight of 296.39 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 154744903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).