(3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide

C22H28N2O4S — CID 93154582

IUPAC(3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C(=O)N(C)C(C)C)c1
InChIInChI=1S/C22H28N2O4S/c1-16(2)23(3)22(25)21-15-24(29(26,27)19-11-6-5-7-12-19)14-20(21)17-9-8-10-18(13-17)28-4/h5-13,16,20-21H,14-15H2,1-4H3/t20-,21+/m1/s1
InChIKeyQYIFTORHYGRWQW-RTWAWAEBSA-N
MW416.54 g/mol
LogP2.97
Rot. Bonds6

About (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide

(3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 93154582) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID93154582
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C(=O)N(C)C(C)C)c1
InChIInChI=1S/C22H28N2O4S/c1-16(2)23(3)22(25)21-15-24(29(26,27)19-11-6-5-7-12-19)14-20(21)17-9-8-10-18(13-17)28-4/h5-13,16,20-21H,14-15H2,1-4H3/t20-,21+/m1/s1
InChIKeyQYIFTORHYGRWQW-RTWAWAEBSA-N
XLogP2.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826803
(3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid
CID 72920244
2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 119209130
(3S,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93154413
(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93154415
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
1-(benzenesulfonyl)-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681897
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-3-(dimethylamino)-4-(3-methoxyphenyl)pyrrolidine-1-sulfonamide
CID 86283654
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 98627042
(3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 93153004

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide (CID 93154582) is (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide is COc1cccc([C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C(=O)N(C)C(C)C)c1.
What is the InChIKey of (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is QYIFTORHYGRWQW-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16(2)23(3)22(25)21-15-24(29(26,27)19-11-6-5-7-12-19)14-20(21)17-9-8-10-18(13-17)28-4/h5-13,16,20-21H,14-15H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide?
(3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93154582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).