4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine

C17H17BrF3N3O2S — CID 175778576

IUPAC4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESNc1nnc(C(F)(F)F)cc1C1CCC(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H17BrF3N3O2S/c18-11-3-7-13(8-4-11)27(25,26)12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24-16(14)22/h3-4,7-10,12H,1-2,5-6H2,(H2,22,24)
InChIKeyXGBWPBPMAIBVNJ-UHFFFAOYSA-N
MW464.31 g/mol
LogP4.34
Rot. Bonds3

About 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine

4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine (PubChem CID 175778576) has the molecular formula C17H17BrF3N3O2S and a molecular weight of 464.31 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine
PubChem CID175778576
Molecular FormulaC17H17BrF3N3O2S
Molecular Weight464.31 g/mol
Exact Mass463.02
IUPAC Name4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESNc1nnc(C(F)(F)F)cc1C1CCC(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H17BrF3N3O2S/c18-11-3-7-13(8-4-11)27(25,26)12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24-16(14)22/h3-4,7-10,12H,1-2,5-6H2,(H2,22,24)
InChIKeyXGBWPBPMAIBVNJ-UHFFFAOYSA-N
XLogP4.34
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine?
The IUPAC name of 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine (CID 175778576) is 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine.
What is the SMILES notation for 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine?
The canonical SMILES for 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine is Nc1nnc(C(F)(F)F)cc1C1CCC(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine?
The InChIKey is XGBWPBPMAIBVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O2S/c18-11-3-7-13(8-4-11)27(25,26)12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24-16(14)22/h3-4,7-10,12H,1-2,5-6H2,(H2,22,24).
What are the key properties of 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine?
4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine has a molecular weight of 464.31 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)sulfonylcyclohexyl]-6-(trifluoromethyl)pyridazin-3-amine is sourced from PubChem (CID 175778576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).