(3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide

C15H22N2O4S — CID 128977173

IUPAC(3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)N1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C15H22N2O4S/c1-9-5-10(2)14(13(6-9)21-4)22(19,20)17-7-11(3)12(8-17)15(16)18/h5-6,11-12H,7-8H2,1-4H3,(H2,16,18)/t11-,12-/m1/s1
InChIKeyWFYCISUKKYOBLA-VXGBXAGGSA-N
MW326.42 g/mol
LogP1.05
Rot. Bonds4

About (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide (PubChem CID 128977173) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
PubChem CID128977173
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)N1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C15H22N2O4S/c1-9-5-10(2)14(13(6-9)21-4)22(19,20)17-7-11(3)12(8-17)15(16)18/h5-6,11-12H,7-8H2,1-4H3,(H2,16,18)/t11-,12-/m1/s1
InChIKeyWFYCISUKKYOBLA-VXGBXAGGSA-N
XLogP1.05
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818639
1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidin-3-amine
CID 120705993
(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977313
(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103772
1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120558102
(3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 154744903
4-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-ol
CID 103896846
cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230282
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
N-cyclopropyl-2-methoxy-4,6-dimethylbenzenesulfonamide
CID 110759510
1-(3-methoxypropyl)-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110602203
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide (CID 128977173) is (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide is COc1cc(C)cc(C)c1S(=O)(=O)N1C[C@@H](C)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
The InChIKey is WFYCISUKKYOBLA-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-9-5-10(2)14(13(6-9)21-4)22(19,20)17-7-11(3)12(8-17)15(16)18/h5-6,11-12H,7-8H2,1-4H3,(H2,16,18)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128977173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).