2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C22H22F7NO3S — CID 162595900

IUPAC2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNC1CCC(CS(=O)(=O)c2ccc(F)cc2)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F7NO3S/c23-16-5-7-18(8-6-16)34(32,33)13-19(11-9-17(30)10-12-19)14-1-3-15(4-2-14)20(31,21(24,25)26)22(27,28)29/h1-8,17,31H,9-13,30H2
InChIKeyIVQRNVFJQDCIBR-UHFFFAOYSA-N
MW513.48 g/mol
LogP4.75
Rot. Bonds5

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

2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 162595900) 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)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID162595900
Molecular FormulaC22H22F7NO3S
Molecular Weight513.48 g/mol
Exact Mass513.12
IUPAC Name2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNC1CCC(CS(=O)(=O)c2ccc(F)cc2)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F7NO3S/c23-16-5-7-18(8-6-16)34(32,33)13-19(11-9-17(30)10-12-19)14-1-3-15(4-2-14)20(31,21(24,25)26)22(27,28)29/h1-8,17,31H,9-13,30H2
InChIKeyIVQRNVFJQDCIBR-UHFFFAOYSA-N
XLogP4.75
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 162595900) is 2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is NC1CCC(CS(=O)(=O)c2ccc(F)cc2)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is IVQRNVFJQDCIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F7NO3S/c23-16-5-7-18(8-6-16)34(32,33)13-19(11-9-17(30)10-12-19)14-1-3-15(4-2-14)20(31,21(24,25)26)22(27,28)29/h1-8,17,31H,9-13,30H2.
What are the key properties of 2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 513.48 g/mol, XLogP of 4.75, 5 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)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 162595900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).