2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C22H22F7NO3S — CID 118209328

IUPAC2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(N)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22F7NO3S/c1-18(30)10-12-19(13-11-18,34(32,33)17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(31,21(24,25)26)22(27,28)29/h2-9,31H,10-13,30H2,1H3
InChIKeyWXYWLQNMEYKXST-UHFFFAOYSA-N
MW513.48 g/mol
LogP5.10
Rot. Bonds4

About 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118209328) has the molecular formula C22H22F7NO3S and a molecular weight of 513.48 g/mol. Its IUPAC name is 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118209328
Molecular FormulaC22H22F7NO3S
Molecular Weight513.48 g/mol
Exact Mass513.12
IUPAC Name2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(N)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22F7NO3S/c1-18(30)10-12-19(13-11-18,34(32,33)17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(31,21(24,25)26)22(27,28)29/h2-9,31H,10-13,30H2,1H3
InChIKeyWXYWLQNMEYKXST-UHFFFAOYSA-N
XLogP5.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118209328) is 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC1(N)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is WXYWLQNMEYKXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F7NO3S/c1-18(30)10-12-19(13-11-18,34(32,33)17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(31,21(24,25)26)22(27,28)29/h2-9,31H,10-13,30H2,1H3.
What are the key properties of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 513.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118209328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).