(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

C23H30N2O3S — CID 129427375

IUPAC(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccccc1[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NCCC(C)C
InChIInChI=1S/C23H30N2O3S/c1-17(2)13-14-24-23(26)22-16-25(29(27,28)19-10-5-4-6-11-19)15-21(22)20-12-8-7-9-18(20)3/h4-12,17,21-22H,13-16H2,1-3H3,(H,24,26)/t21-,22+/m0/s1
InChIKeyJNLYGRSPEZHADL-FCHUYYIVSA-N
MW414.57 g/mol
LogP3.56
Rot. Bonds7

About (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 129427375) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID129427375
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccccc1[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NCCC(C)C
InChIInChI=1S/C23H30N2O3S/c1-17(2)13-14-24-23(26)22-16-25(29(27,28)19-10-5-4-6-11-19)15-21(22)20-12-8-7-9-18(20)3/h4-12,17,21-22H,13-16H2,1-3H3,(H,24,26)/t21-,22+/m0/s1
InChIKeyJNLYGRSPEZHADL-FCHUYYIVSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152991
1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 42681490
1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681461
(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129423466
(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129428785
(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154574
1-(benzenesulfonyl)-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681897
1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826803
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
N-[2-(methylamino)ethyl]-2-(2-methylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119503238
5-[[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 99849422
4-(2-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42829638

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (CID 129427375) is (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is Cc1ccccc1[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NCCC(C)C.
What is the InChIKey of (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is JNLYGRSPEZHADL-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-17(2)13-14-24-23(26)22-16-25(29(27,28)19-10-5-4-6-11-19)15-21(22)20-12-8-7-9-18(20)3/h4-12,17,21-22H,13-16H2,1-3H3,(H,24,26)/t21-,22+/m0/s1.
What are the key properties of (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 129427375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).