(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

C23H27N3O4S — CID 40964173

IUPAC(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1C
InChIInChI=1S/C23H27N3O4S/c1-16-5-8-20(13-17(16)2)26-15-18(14-22(26)27)23(28)24-19-6-9-21(10-7-19)31(29,30)25-11-3-4-12-25/h5-10,13,18H,3-4,11-12,14-15H2,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyJSCDWMYBEWXZDE-GOSISDBHSA-N
MW441.55 g/mol
LogP3.08
Rot. Bonds5

About (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (PubChem CID 40964173) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
PubChem CID40964173
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1C
InChIInChI=1S/C23H27N3O4S/c1-16-5-8-20(13-17(16)2)26-15-18(14-22(26)27)23(28)24-19-6-9-21(10-7-19)31(29,30)25-11-3-4-12-25/h5-10,13,18H,3-4,11-12,14-15H2,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyJSCDWMYBEWXZDE-GOSISDBHSA-N
XLogP3.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(4-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51720680
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 108804559
1-(3-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 43053304
N-[4-(tert-butylsulfamoyl)phenyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497648
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40963809
1-(3,4-dimethylphenyl)-N-[4-(ethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 6497658
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 41236330
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[4-(propylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 40964186
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 41032268
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 9393411
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 17081878

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (CID 40964173) is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1C.
What is the InChIKey of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is JSCDWMYBEWXZDE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16-5-8-20(13-17(16)2)26-15-18(14-22(26)27)23(28)24-19-6-9-21(10-7-19)31(29,30)25-11-3-4-12-25/h5-10,13,18H,3-4,11-12,14-15H2,1-2H3,(H,24,28)/t18-/m1/s1.
What are the key properties of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 40964173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).