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

C22H23ClF7NO3S — CID 118209403

IUPAC2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESC[C@@H]1C[C@@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1N.Cl
InChIInChI=1S/C22H22F7NO3S.ClH/c1-13-12-19(11-10-18(13)30,34(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;/h2-9,13,18,31H,10-12,30H2,1H3;1H/t13-,18?,19+;/m1./s1
InChIKeyFSFXYIVVUIQHRK-VVUKEGRVSA-N
MW549.94 g/mol
LogP5.38
Rot. Bonds4

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

2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (PubChem CID 118209403) has the molecular formula C22H23ClF7NO3S and a molecular weight of 549.94 g/mol. Its IUPAC name is 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
PubChem CID118209403
Molecular FormulaC22H23ClF7NO3S
Molecular Weight549.94 g/mol
Exact Mass549.10
IUPAC Name2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESC[C@@H]1C[C@@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1N.Cl
InChIInChI=1S/C22H22F7NO3S.ClH/c1-13-12-19(11-10-18(13)30,34(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;/h2-9,13,18,31H,10-12,30H2,1H3;1H/t13-,18?,19+;/m1./s1
InChIKeyFSFXYIVVUIQHRK-VVUKEGRVSA-N
XLogP5.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.94
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The IUPAC name of 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (CID 118209403) is 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.
What is the SMILES notation for 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The canonical SMILES for 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is C[C@@H]1C[C@@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1N.Cl.
What is the InChIKey of 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The InChIKey is FSFXYIVVUIQHRK-VVUKEGRVSA-N. The full InChI is InChI=1S/C22H22F7NO3S.ClH/c1-13-12-19(11-10-18(13)30,34(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;/h2-9,13,18,31H,10-12,30H2,1H3;1H/t13-,18?,19+;/m1./s1.
What are the key properties of 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride has a molecular weight of 549.94 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is sourced from PubChem (CID 118209403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).