4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide

C15H18BrF3N2O4S — CID 68850072

IUPAC4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O4S/c16-11-5-6-13(12(7-11)25-15(17,18)19)26(23,24)21-8-9-1-3-10(4-2-9)14(20)22/h5-7,9-10,21H,1-4,8H2,(H2,20,22)
InChIKeyLFOLSHGRJCVVML-UHFFFAOYSA-N
MW459.28 g/mol
LogP2.92
Rot. Bonds6

About 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide

4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 68850072) has the molecular formula C15H18BrF3N2O4S and a molecular weight of 459.28 g/mol. Its IUPAC name is 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID68850072
Molecular FormulaC15H18BrF3N2O4S
Molecular Weight459.28 g/mol
Exact Mass458.01
IUPAC Name4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O4S/c16-11-5-6-13(12(7-11)25-15(17,18)19)26(23,24)21-8-9-1-3-10(4-2-9)14(20)22/h5-7,9-10,21H,1-4,8H2,(H2,20,22)
InChIKeyLFOLSHGRJCVVML-UHFFFAOYSA-N
XLogP2.92
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 68850072) is 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is LFOLSHGRJCVVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O4S/c16-11-5-6-13(12(7-11)25-15(17,18)19)26(23,24)21-8-9-1-3-10(4-2-9)14(20)22/h5-7,9-10,21H,1-4,8H2,(H2,20,22).
What are the key properties of 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide?
4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 459.28 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 68850072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).