[1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate

C18H24BrF3N2O5S — CID 174474835

IUPAC[1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(CC1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)OC(N)=O
InChIInChI=1S/C18H24BrF3N2O5S/c1-17(2,29-16(23)25)10-11-3-6-13(7-4-11)24-30(26,27)15-8-5-12(19)9-14(15)28-18(20,21)22/h5,8-9,11,13,24H,3-4,6-7,10H2,1-2H3,(H2,23,25)
InChIKeyPVTDVRNNFZDITF-UHFFFAOYSA-N
MW517.36 g/mol
LogP4.45
Rot. Bonds7

About [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate

[1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate (PubChem CID 174474835) has the molecular formula C18H24BrF3N2O5S and a molecular weight of 517.36 g/mol. Its IUPAC name is [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate
PubChem CID174474835
Molecular FormulaC18H24BrF3N2O5S
Molecular Weight517.36 g/mol
Exact Mass516.05
IUPAC Name[1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(CC1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)OC(N)=O
InChIInChI=1S/C18H24BrF3N2O5S/c1-17(2,29-16(23)25)10-11-3-6-13(7-4-11)24-30(26,27)15-8-5-12(19)9-14(15)28-18(20,21)22/h5,8-9,11,13,24H,3-4,6-7,10H2,1-2H3,(H2,23,25)
InChIKeyPVTDVRNNFZDITF-UHFFFAOYSA-N
XLogP4.45
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.36
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate (CID 174474835) is [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate is CC(C)(CC1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)OC(N)=O.
What is the InChIKey of [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is PVTDVRNNFZDITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O5S/c1-17(2,29-16(23)25)10-11-3-6-13(7-4-11)24-30(26,27)15-8-5-12(19)9-14(15)28-18(20,21)22/h5,8-9,11,13,24H,3-4,6-7,10H2,1-2H3,(H2,23,25).
What are the key properties of [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate?
[1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 517.36 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 174474835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).