1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide

C11H20Br3NO2S — CID 71213184

IUPAC1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide
SMILESCC1CCC(C(C)C)C(NS(=O)(=O)C(Br)(Br)Br)C1
InChIInChI=1S/C11H20Br3NO2S/c1-7(2)9-5-4-8(3)6-10(9)15-18(16,17)11(12,13)14/h7-10,15H,4-6H2,1-3H3
InChIKeyHRZAIFPFCPIPAH-UHFFFAOYSA-N
MW470.07 g/mol
LogP4.16
Rot. Bonds3

About 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide

1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide (PubChem CID 71213184) has the molecular formula C11H20Br3NO2S and a molecular weight of 470.07 g/mol. Its IUPAC name is 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide
PubChem CID71213184
Molecular FormulaC11H20Br3NO2S
Molecular Weight470.07 g/mol
Exact Mass466.88
IUPAC Name1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide
SMILESCC1CCC(C(C)C)C(NS(=O)(=O)C(Br)(Br)Br)C1
InChIInChI=1S/C11H20Br3NO2S/c1-7(2)9-5-4-8(3)6-10(9)15-18(16,17)11(12,13)14/h7-10,15H,4-6H2,1-3H3
InChIKeyHRZAIFPFCPIPAH-UHFFFAOYSA-N
XLogP4.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.07
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide?
The IUPAC name of 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide (CID 71213184) is 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide?
The canonical SMILES for 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide is CC1CCC(C(C)C)C(NS(=O)(=O)C(Br)(Br)Br)C1.
What is the InChIKey of 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide?
The InChIKey is HRZAIFPFCPIPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Br3NO2S/c1-7(2)9-5-4-8(3)6-10(9)15-18(16,17)11(12,13)14/h7-10,15H,4-6H2,1-3H3.
What are the key properties of 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide?
1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide has a molecular weight of 470.07 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tribromo-N-(5-methyl-2-propan-2-ylcyclohexyl)methanesulfonamide is sourced from PubChem (CID 71213184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).