4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide

C22H27N5O3S — CID 11626376

IUPAC4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC23CCC(NCC(=O)N4CCC[C@H]4C#N)(CC2)CC3)cc1
InChIInChI=1S/C22H27N5O3S/c23-14-17-3-5-19(6-4-17)31(29,30)26-22-10-7-21(8-11-22,9-12-22)25-16-20(28)27-13-1-2-18(27)15-24/h3-6,18,25-26H,1-2,7-13,16H2/t18-,21?,22?/m0/s1
InChIKeyUDPZRVPTBAQHFL-XTWGIRIWSA-N
MW441.56 g/mol
LogP1.79
Rot. Bonds6

About 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide

4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide (PubChem CID 11626376) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide
PubChem CID11626376
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC23CCC(NCC(=O)N4CCC[C@H]4C#N)(CC2)CC3)cc1
InChIInChI=1S/C22H27N5O3S/c23-14-17-3-5-19(6-4-17)31(29,30)26-22-10-7-21(8-11-22,9-12-22)25-16-20(28)27-13-1-2-18(27)15-24/h3-6,18,25-26H,1-2,7-13,16H2/t18-,21?,22?/m0/s1
InChIKeyUDPZRVPTBAQHFL-XTWGIRIWSA-N
XLogP1.79
TPSA126.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
CID 11526482
3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide
CID 54673519
N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
CID 54673343
1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 143174590
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]pyridine-3-sulfonamide
CID 70829549
2-cyano-1-[2-[[3-(sulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 73004552
1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 85349252
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
CID 70120599
1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea
CID 25121600
4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088868
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119
6-[1-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
CID 87791280

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide (CID 11626376) is 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NC23CCC(NCC(=O)N4CCC[C@H]4C#N)(CC2)CC3)cc1.
What is the InChIKey of 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide?
The InChIKey is UDPZRVPTBAQHFL-XTWGIRIWSA-N. The full InChI is InChI=1S/C22H27N5O3S/c23-14-17-3-5-19(6-4-17)31(29,30)26-22-10-7-21(8-11-22,9-12-22)25-16-20(28)27-13-1-2-18(27)15-24/h3-6,18,25-26H,1-2,7-13,16H2/t18-,21?,22?/m0/s1.
What are the key properties of 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide?
4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide is sourced from PubChem (CID 11626376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).