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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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).