9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile

C26H23F3N4O3S — CID 166592881

IUPAC9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile
SMILES[H]N=S(=O)(NC1CCCC(n2c3ccccc3c3cc(C#N)ccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O3S/c27-26(28,29)36-17-9-11-18(12-10-17)37(31,35)32-21-5-3-7-24(25(21)34)33-22-6-2-1-4-19(22)20-14-16(15-30)8-13-23(20)33/h1-2,4,6,8-14,21,24-25,34H,3,5,7H2,(H2,31,32,35)
InChIKeyXDPXIDDYUXRVLT-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.63
Rot. Bonds5

About 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile

9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile (PubChem CID 166592881) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile
PubChem CID166592881
Molecular FormulaC26H23F3N4O3S
Molecular Weight528.56 g/mol
Exact Mass528.14
IUPAC Name9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile
SMILES[H]N=S(=O)(NC1CCCC(n2c3ccccc3c3cc(C#N)ccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O3S/c27-26(28,29)36-17-9-11-18(12-10-17)37(31,35)32-21-5-3-7-24(25(21)34)33-22-6-2-1-4-19(22)20-14-16(15-30)8-13-23(20)33/h1-2,4,6,8-14,21,24-25,34H,3,5,7H2,(H2,31,32,35)
InChIKeyXDPXIDDYUXRVLT-UHFFFAOYSA-N
XLogP5.63
TPSA111.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile
CID 166592631
N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 126673524
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155083984
N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694177
2-carbazol-9-yl-6-[(N-methyl-S-phenylsulfonimidoyl)amino]cyclohexan-1-ol
CID 166592581
(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
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592957

Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile (CID 166592881) is 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile is [H]N=S(=O)(NC1CCCC(n2c3ccccc3c3cc(C#N)ccc32)C1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile?
The InChIKey is XDPXIDDYUXRVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c27-26(28,29)36-17-9-11-18(12-10-17)37(31,35)32-21-5-3-7-24(25(21)34)33-22-6-2-1-4-19(22)20-14-16(15-30)8-13-23(20)33/h1-2,4,6,8-14,21,24-25,34H,3,5,7H2,(H2,31,32,35).
What are the key properties of 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile?
9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile has a molecular weight of 528.56 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile is sourced from PubChem (CID 166592881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).