(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide

C23H30N2O5S — CID 129428785

IUPAC(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H30N2O5S/c1-4-5-13-24-23(26)21-16-25(31(27,28)18-9-7-6-8-10-18)15-20(21)19-12-11-17(29-2)14-22(19)30-3/h6-12,14,20-21H,4-5,13,15-16H2,1-3H3,(H,24,26)/t20-,21-/m0/s1
InChIKeyOOLFWFLSXXAGLQ-SFTDATJTSA-N
MW446.57 g/mol
LogP3.02
Rot. Bonds9

About (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide

(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 129428785) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID129428785
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H30N2O5S/c1-4-5-13-24-23(26)21-16-25(31(27,28)18-9-7-6-8-10-18)15-20(21)19-12-11-17(29-2)14-22(19)30-3/h6-12,14,20-21H,4-5,13,15-16H2,1-3H3,(H,24,26)/t20-,21-/m0/s1
InChIKeyOOLFWFLSXXAGLQ-SFTDATJTSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide
CID 129428725
4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42682063
N-butyl-1-(cyclopentanecarbonyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681986
1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681461
(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
4-(2,4-dimethoxyphenyl)-1-N-ethyl-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 42681845
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 129427375

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (CID 129428785) is (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is CCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is OOLFWFLSXXAGLQ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-4-5-13-24-23(26)21-16-25(31(27,28)18-9-7-6-8-10-18)15-20(21)19-12-11-17(29-2)14-22(19)30-3/h6-12,14,20-21H,4-5,13,15-16H2,1-3H3,(H,24,26)/t20-,21-/m0/s1.
What are the key properties of (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 129428785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).