(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C25H26ClN3O5S — CID 129426539

IUPAC(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NCc2ccccn2)c1OC
InChIInChI=1S/C25H26ClN3O5S/c1-33-23-8-5-7-20(24(23)34-2)21-15-29(35(31,32)19-11-9-17(26)10-12-19)16-22(21)25(30)28-14-18-6-3-4-13-27-18/h3-13,21-22H,14-16H2,1-2H3,(H,28,30)/t21-,22+/m0/s1
InChIKeyLJBZDHCZWPTDOX-FCHUYYIVSA-N
MW516.02 g/mol
LogP3.47
Rot. Bonds8

About (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 129426539) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID129426539
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Name(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NCc2ccccn2)c1OC
InChIInChI=1S/C25H26ClN3O5S/c1-33-23-8-5-7-20(24(23)34-2)21-15-29(35(31,32)19-11-9-17(26)10-12-19)16-22(21)25(30)28-14-18-6-3-4-13-27-18/h3-13,21-22H,14-16H2,1-2H3,(H,28,30)/t21-,22+/m0/s1
InChIKeyLJBZDHCZWPTDOX-FCHUYYIVSA-N
XLogP3.47
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681461
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
CID 93152858
(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
CID 93152857
(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129423466
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153785
(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153783
1-(benzenesulfonyl)-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681897
4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42682063
(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 97479057
2-N-(pyridin-2-ylmethyl)-1-N-(3,4,5-trimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109136993
(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129428785
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 129426539) is (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is COc1cccc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NCc2ccccn2)c1OC.
What is the InChIKey of (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is LJBZDHCZWPTDOX-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-33-23-8-5-7-20(24(23)34-2)21-15-29(35(31,32)19-11-9-17(26)10-12-19)16-22(21)25(30)28-14-18-6-3-4-13-27-18/h3-13,21-22H,14-16H2,1-2H3,(H,28,30)/t21-,22+/m0/s1.
What are the key properties of (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 516.02 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 129426539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).