2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide

C21H23N3O4S — CID 51932935

IUPAC2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCOc1cccc([C@H]2CCCN2C(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C21H23N3O4S/c1-23(29(26,27)20-11-4-3-7-17(20)14-22)15-21(25)24-12-6-10-19(24)16-8-5-9-18(13-16)28-2/h3-5,7-9,11,13,19H,6,10,12,15H2,1-2H3/t19-/m1/s1
InChIKeyNMVSXEMTFSUDTO-LJQANCHMSA-N
MW413.50 g/mol
LogP2.55
Rot. Bonds6

About 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide

2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 51932935) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID51932935
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCOc1cccc([C@H]2CCCN2C(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C21H23N3O4S/c1-23(29(26,27)20-11-4-3-7-17(20)14-22)15-21(25)24-12-6-10-19(24)16-8-5-9-18(13-16)28-2/h3-5,7-9,11,13,19H,6,10,12,15H2,1-2H3/t19-/m1/s1
InChIKeyNMVSXEMTFSUDTO-LJQANCHMSA-N
XLogP2.55
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetamide
CID 94454003
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
CID 25482836
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
N-methoxy-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46699988
1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 51688220
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 125120944
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
2-(azetidin-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 64610151
N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 136577876
2-cyano-N-(3-methoxyphenyl)-N-methylbenzenesulfonamide
CID 62004336

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (CID 51932935) is 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is COc1cccc([C@H]2CCCN2C(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c1.
What is the InChIKey of 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is NMVSXEMTFSUDTO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-23(29(26,27)20-11-4-3-7-17(20)14-22)15-21(25)24-12-6-10-19(24)16-8-5-9-18(13-16)28-2/h3-5,7-9,11,13,19H,6,10,12,15H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 51932935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).