tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate

C27H30F7NO5S — CID 118218921

IUPACtert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30F7NO5S/c1-22(2,3)40-21(36)35-23(4)13-15-24(16-14-23,41(38,39)20-11-9-19(28)10-12-20)17-5-7-18(8-6-17)25(37,26(29,30)31)27(32,33)34/h5-12,37H,13-16H2,1-4H3,(H,35,36)
InChIKeyRWCRGGMGGFHEGJ-UHFFFAOYSA-N
MW613.59 g/mol
LogP6.66
Rot. Bonds5

About tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate (PubChem CID 118218921) has the molecular formula C27H30F7NO5S and a molecular weight of 613.59 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate
PubChem CID118218921
Molecular FormulaC27H30F7NO5S
Molecular Weight613.59 g/mol
Exact Mass613.17
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30F7NO5S/c1-22(2,3)40-21(36)35-23(4)13-15-24(16-14-23,41(38,39)20-11-9-19(28)10-12-20)17-5-7-18(8-6-17)25(37,26(29,30)31)27(32,33)34/h5-12,37H,13-16H2,1-4H3,(H,35,36)
InChIKeyRWCRGGMGGFHEGJ-UHFFFAOYSA-N
XLogP6.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate (CID 118218921) is tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate is CC1(NC(=O)OC(C)(C)C)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 tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate?
The InChIKey is RWCRGGMGGFHEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7NO5S/c1-22(2,3)40-21(36)35-23(4)13-15-24(16-14-23,41(38,39)20-11-9-19(28)10-12-20)17-5-7-18(8-6-17)25(37,26(29,30)31)27(32,33)34/h5-12,37H,13-16H2,1-4H3,(H,35,36).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate?
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate has a molecular weight of 613.59 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamate is sourced from PubChem (CID 118218921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).