4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile

C26H26N4O2S — CID 166592631

IUPAC4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile
SMILESCN=S(=O)(NC1CCCC(n2c3ccccc3c3ccccc32)C1O)c1ccc(C#N)cc1
InChIInChI=1S/C26H26N4O2S/c1-28-33(32,19-15-13-18(17-27)14-16-19)29-22-9-6-12-25(26(22)31)30-23-10-4-2-7-20(23)21-8-3-5-11-24(21)30/h2-5,7-8,10-11,13-16,22,25-26,31H,6,9,12H2,1H3,(H,28,29,32)
InChIKeyUKKPWIBOEXAPIH-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.78
Rot. Bonds4

About 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile

4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile (PubChem CID 166592631) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile
PubChem CID166592631
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile
SMILESCN=S(=O)(NC1CCCC(n2c3ccccc3c3ccccc32)C1O)c1ccc(C#N)cc1
InChIInChI=1S/C26H26N4O2S/c1-28-33(32,19-15-13-18(17-27)14-16-19)29-22-9-6-12-25(26(22)31)30-23-10-4-2-7-20(23)21-8-3-5-11-24(21)30/h2-5,7-8,10-11,13-16,22,25-26,31H,6,9,12H2,1H3,(H,28,29,32)
InChIKeyUKKPWIBOEXAPIH-UHFFFAOYSA-N
XLogP4.78
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-carbazol-9-yl-6-[(N-methyl-S-phenylsulfonimidoyl)amino]cyclohexan-1-ol
CID 166592581
9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile
CID 166592881
N-[(2R)-3-(3,6-dicyanocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134403567
N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134402065
(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592655
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592384
2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol
CID 166592695
4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide
CID 126674416
N-[(1R,2R,3S)-3-(6H-benzo[c][1,5]benzoxazepin-11-yl)-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide;N-[(1R,2R,3S)-3-carbazol-9-yl-2-hydroxycyclohexyl]benzenesulfonamide;N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide;tetrakis(N-[(1R,2R,3S)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide);N-[(1R,2R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide;N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-methylbenzenesulfonamide;N-[(1S,2S,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-methylbenzenesulfonamide;N-[(1S,2S,3R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-methylbenzenesulfonamide
CID 161192214
3-carbazol-9-ylcycloheptane-1,2-diol
CID 126531025
N-(2-bromocyclopentyl)-4-cyanobenzenesulfonamide
CID 80662442
4-cyano-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11928439

Frequently Asked Questions

What is the IUPAC name of 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile?
The IUPAC name of 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile (CID 166592631) is 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile.
What is the SMILES notation for 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile?
The canonical SMILES for 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile is CN=S(=O)(NC1CCCC(n2c3ccccc3c3ccccc32)C1O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile?
The InChIKey is UKKPWIBOEXAPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-28-33(32,19-15-13-18(17-27)14-16-19)29-22-9-6-12-25(26(22)31)30-23-10-4-2-7-20(23)21-8-3-5-11-24(21)30/h2-5,7-8,10-11,13-16,22,25-26,31H,6,9,12H2,1H3,(H,28,29,32).
What are the key properties of 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile?
4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile has a molecular weight of 458.59 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile is sourced from PubChem (CID 166592631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).