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

C23H30N2O6S — CID 93154574

IUPAC(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H30N2O6S/c1-29-13-7-12-24-23(26)21-16-25(32(27,28)18-8-5-4-6-9-18)15-20(21)19-11-10-17(30-2)14-22(19)31-3/h4-6,8-11,14,20-21H,7,12-13,15-16H2,1-3H3,(H,24,26)/t20-,21+/m1/s1
InChIKeyVVFWFLUYQOENMH-RTWAWAEBSA-N
MW462.57 g/mol
LogP2.26
Rot. Bonds10

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

(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide (PubChem CID 93154574) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is (3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
PubChem CID93154574
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H30N2O6S/c1-29-13-7-12-24-23(26)21-16-25(32(27,28)18-8-5-4-6-9-18)15-20(21)19-11-10-17(30-2)14-22(19)31-3/h4-6,8-11,14,20-21H,7,12-13,15-16H2,1-3H3,(H,24,26)/t20-,21+/m1/s1
InChIKeyVVFWFLUYQOENMH-RTWAWAEBSA-N
XLogP2.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129428785
1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826803
1-(benzenesulfonyl)-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681897
4-(2,4-dimethoxyphenyl)-1-N-ethyl-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 42681845
(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
(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 93154507
4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42682063
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154282
1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681461
4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42830404
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154103

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide (CID 93154574) is (3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide is COCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of (3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
The InChIKey is VVFWFLUYQOENMH-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-29-13-7-12-24-23(26)21-16-25(32(27,28)18-8-5-4-6-9-18)15-20(21)19-11-10-17(30-2)14-22(19)31-3/h4-6,8-11,14,20-21H,7,12-13,15-16H2,1-3H3,(H,24,26)/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).