(2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C26H28N2O4S — CID 30128206

IUPAC(2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19-15-16-22(32-2)18-24(19)33(30,31)28-17-9-14-23(28)26(29)27-25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,15-16,18,23,25H,9,14,17H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyGTOAPYJPVUJRKS-QHCPKHFHSA-N
MW464.59 g/mol
LogP4.06
Rot. Bonds7

About (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 30128206) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID30128206
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name(2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19-15-16-22(32-2)18-24(19)33(30,31)28-17-9-14-23(28)26(29)27-25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,15-16,18,23,25H,9,14,17H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyGTOAPYJPVUJRKS-QHCPKHFHSA-N
XLogP4.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43888288
(2R)-N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127642
(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128010
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 30128117
1-(5-methoxy-2-methylphenyl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 43888284
(2S)-N-(2,6-difluorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127867
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 30127788
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 30128088
1-(5-methoxy-2-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43888306
(2R)-N-(2,4-dichlorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127843
dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43888424
N-benzhydryl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 42696103

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 30128206) is (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide is COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is GTOAPYJPVUJRKS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-19-15-16-22(32-2)18-24(19)33(30,31)28-17-9-14-23(28)26(29)27-25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,15-16,18,23,25H,9,14,17H2,1-2H3,(H,27,29)/t23-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 30128206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).