(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide

C22H26ClN3O6S — CID 51726983

IUPAC(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](C)c3ccc(NS(C)(=O)=O)cc3)CC2=O)cc1Cl
InChIInChI=1S/C22H26ClN3O6S/c1-13(14-5-7-16(8-6-14)25-33(4,29)30)24-22(28)15-9-21(27)26(12-15)18-10-17(23)19(31-2)11-20(18)32-3/h5-8,10-11,13,15,25H,9,12H2,1-4H3,(H,24,28)/t13-,15+/m1/s1
InChIKeyLVHZUXRQWOCRLD-HIFRSBDPSA-N
MW495.99 g/mol
LogP2.96
Rot. Bonds8

About (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51726983) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51726983
Molecular FormulaC22H26ClN3O6S
Molecular Weight495.99 g/mol
Exact Mass495.12
IUPAC Name(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](C)c3ccc(NS(C)(=O)=O)cc3)CC2=O)cc1Cl
InChIInChI=1S/C22H26ClN3O6S/c1-13(14-5-7-16(8-6-14)25-33(4,29)30)24-22(28)15-9-21(27)26(12-15)18-10-17(23)19(31-2)11-20(18)32-3/h5-8,10-11,13,15,25H,9,12H2,1-4H3,(H,24,28)/t13-,15+/m1/s1
InChIKeyLVHZUXRQWOCRLD-HIFRSBDPSA-N
XLogP2.96
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2,4-dimethoxyphenyl)-N-[cyclopropyl(phenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 43037306
ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 71844596
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108788294
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004996
1-(2-chlorophenyl)-N-[1-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46586593
1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-3-carboxamide
CID 42904814
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 26360848
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide
CID 26820068
1-(4-chloro-2-methoxy-5-methylphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191496
1-(2-methoxyphenyl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 78775658
5-oxo-1-(3,4,5-trimethoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 55709359
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 51533322

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 51726983) is (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide is COc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](C)c3ccc(NS(C)(=O)=O)cc3)CC2=O)cc1Cl.
What is the InChIKey of (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LVHZUXRQWOCRLD-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-13(14-5-7-16(8-6-14)25-33(4,29)30)24-22(28)15-9-21(27)26(12-15)18-10-17(23)19(31-2)11-20(18)32-3/h5-8,10-11,13,15,25H,9,12H2,1-4H3,(H,24,28)/t13-,15+/m1/s1.
What are the key properties of (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51726983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).