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

C21H20F7NO3S — CID 118218880

IUPAC2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNC1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20F7NO3S/c22-15-5-7-17(8-6-15)33(31,32)18(11-9-16(29)10-12-18)13-1-3-14(4-2-13)19(30,20(23,24)25)21(26,27)28/h1-8,16,30H,9-12,29H2
InChIKeyNXWPFZMGAJIWPF-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.71
Rot. Bonds4

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

2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118218880) has the molecular formula C21H20F7NO3S and a molecular weight of 499.45 g/mol. Its IUPAC name is 2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118218880
Molecular FormulaC21H20F7NO3S
Molecular Weight499.45 g/mol
Exact Mass499.11
IUPAC Name2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNC1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20F7NO3S/c22-15-5-7-17(8-6-15)33(31,32)18(11-9-16(29)10-12-18)13-1-3-14(4-2-13)19(30,20(23,24)25)21(26,27)28/h1-8,16,30H,9-12,29H2
InChIKeyNXWPFZMGAJIWPF-UHFFFAOYSA-N
XLogP4.71
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.71
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)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118218880) is 2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is NC1CCC(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)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NXWPFZMGAJIWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7NO3S/c22-15-5-7-17(8-6-15)33(31,32)18(11-9-16(29)10-12-18)13-1-3-14(4-2-13)19(30,20(23,24)25)21(26,27)28/h1-8,16,30H,9-12,29H2.
What are the key properties of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 499.45 g/mol, XLogP of 4.71, 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)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118218880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).