N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide

C23H22F7NO4S — CID 123193754

IUPACN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F7NO4S/c1-14(32)31-18-10-12-20(13-11-18,36(34,35)19-8-6-17(24)7-9-19)15-2-4-16(5-3-15)21(33,22(25,26)27)23(28,29)30/h2-9,18,33H,10-13H2,1H3,(H,31,32)
InChIKeyNHSGXZLJQYSEEG-UHFFFAOYSA-N
MW541.49 g/mol
LogP4.89
Rot. Bonds5

About N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide

N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide (PubChem CID 123193754) has the molecular formula C23H22F7NO4S and a molecular weight of 541.49 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide
PubChem CID123193754
Molecular FormulaC23H22F7NO4S
Molecular Weight541.49 g/mol
Exact Mass541.12
IUPAC NameN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F7NO4S/c1-14(32)31-18-10-12-20(13-11-18,36(34,35)19-8-6-17(24)7-9-19)15-2-4-16(5-3-15)21(33,22(25,26)27)23(28,29)30/h2-9,18,33H,10-13H2,1H3,(H,31,32)
InChIKeyNHSGXZLJQYSEEG-UHFFFAOYSA-N
XLogP4.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide (CID 123193754) is N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide is CC(=O)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 N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide?
The InChIKey is NHSGXZLJQYSEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7NO4S/c1-14(32)31-18-10-12-20(13-11-18,36(34,35)19-8-6-17(24)7-9-19)15-2-4-16(5-3-15)21(33,22(25,26)27)23(28,29)30/h2-9,18,33H,10-13H2,1H3,(H,31,32).
What are the key properties of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide?
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide has a molecular weight of 541.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide is sourced from PubChem (CID 123193754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).