(2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

C24H26N4O4S — CID 175571166

IUPAC(2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESN#CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3C(=O)NCCc3ccccc3)c2)C1
InChIInChI=1S/C24H26N4O4S/c25-15-19-16-27(17-19)33(31,32)21-9-4-8-20(14-21)24(30)28-13-5-10-22(28)23(29)26-12-11-18-6-2-1-3-7-18/h1-4,6-9,14,19,22H,5,10-13,16-17H2,(H,26,29)/t22-/m1/s1
InChIKeyIXKASWSGUFUQAZ-JOCHJYFZSA-N
MW466.56 g/mol
LogP1.79
Rot. Bonds7

About (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

(2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 175571166) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID175571166
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name(2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESN#CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3C(=O)NCCc3ccccc3)c2)C1
InChIInChI=1S/C24H26N4O4S/c25-15-19-16-27(17-19)33(31,32)21-9-4-8-20(14-21)24(30)28-13-5-10-22(28)23(29)26-12-11-18-6-2-1-3-7-18/h1-4,6-9,14,19,22H,5,10-13,16-17H2,(H,26,29)/t22-/m1/s1
InChIKeyIXKASWSGUFUQAZ-JOCHJYFZSA-N
XLogP1.79
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(benzenesulfonamido)benzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 50815971
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide
CID 155769234
1-[3-[(3-methylbenzoyl)amino]benzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 50815932
1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 6548678
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365208
(2R)-1-naphthalen-2-ylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 8779427
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 92728331
N-[2-(4-chlorophenyl)ethyl]-1-(3-pyridin-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 134797544
(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide
CID 138466385
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 175571166) is (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is N#CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3C(=O)NCCc3ccccc3)c2)C1.
What is the InChIKey of (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is IXKASWSGUFUQAZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N4O4S/c25-15-19-16-27(17-19)33(31,32)21-9-4-8-20(14-21)24(30)28-13-5-10-22(28)23(29)26-12-11-18-6-2-1-3-7-18/h1-4,6-9,14,19,22H,5,10-13,16-17H2,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
(2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 175571166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).