2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide

C15H19BrF3NO4S — CID 30599620

IUPAC2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC2CCC(C(F)(F)F)CC2)cc1OC
InChIInChI=1S/C15H19BrF3NO4S/c1-23-12-7-11(16)14(8-13(12)24-2)25(21,22)20-10-5-3-9(4-6-10)15(17,18)19/h7-10,20H,3-6H2,1-2H3
InChIKeyROVJGMCQNXZJGR-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.87
Rot. Bonds5

About 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide

2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide (PubChem CID 30599620) has the molecular formula C15H19BrF3NO4S and a molecular weight of 446.29 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
PubChem CID30599620
Molecular FormulaC15H19BrF3NO4S
Molecular Weight446.29 g/mol
Exact Mass445.02
IUPAC Name2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC2CCC(C(F)(F)F)CC2)cc1OC
InChIInChI=1S/C15H19BrF3NO4S/c1-23-12-7-11(16)14(8-13(12)24-2)25(21,22)20-10-5-3-9(4-6-10)15(17,18)19/h7-10,20H,3-6H2,1-2H3
InChIKeyROVJGMCQNXZJGR-UHFFFAOYSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide (CID 30599620) is 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NC2CCC(C(F)(F)F)CC2)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is ROVJGMCQNXZJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO4S/c1-23-12-7-11(16)14(8-13(12)24-2)25(21,22)20-10-5-3-9(4-6-10)15(17,18)19/h7-10,20H,3-6H2,1-2H3.
What are the key properties of 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 446.29 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 30599620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).