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

C23H30N2O5S — CID 42681461

IUPAC1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(S(=O)(=O)c3ccccc3)CC2C(=O)NCC(C)C)c1OC
InChIInChI=1S/C23H30N2O5S/c1-16(2)13-24-23(26)20-15-25(31(27,28)17-9-6-5-7-10-17)14-19(20)18-11-8-12-21(29-3)22(18)30-4/h5-12,16,19-20H,13-15H2,1-4H3,(H,24,26)
InChIKeyJZRZMRHPFFJBPT-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.88
Rot. Bonds8

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

1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 42681461) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID42681461
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(S(=O)(=O)c3ccccc3)CC2C(=O)NCC(C)C)c1OC
InChIInChI=1S/C23H30N2O5S/c1-16(2)13-24-23(26)20-15-25(31(27,28)17-9-6-5-7-10-17)14-19(20)18-11-8-12-21(29-3)22(18)30-4/h5-12,16,19-20H,13-15H2,1-4H3,(H,24,26)
InChIKeyJZRZMRHPFFJBPT-UHFFFAOYSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 129426539
4-(2,3-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681155
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884
4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681149
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152164
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152152
4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681156
(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide
CID 93152829
1-(benzenesulfonyl)-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681897
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152191
(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 129427375

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 42681461) is 1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1cccc(C2CN(S(=O)(=O)c3ccccc3)CC2C(=O)NCC(C)C)c1OC.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is JZRZMRHPFFJBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-16(2)13-24-23(26)20-15-25(31(27,28)17-9-6-5-7-10-17)14-19(20)18-11-8-12-21(29-3)22(18)30-4/h5-12,16,19-20H,13-15H2,1-4H3,(H,24,26).
What are the key properties of 1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42681461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).