5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline

C14H20BrNO2S — CID 81184934

IUPAC5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline
SMILESCC1CCC(S(=O)(=O)c2ccc(Br)cc2N)CC1C
InChIInChI=1S/C14H20BrNO2S/c1-9-3-5-12(7-10(9)2)19(17,18)14-6-4-11(15)8-13(14)16/h4,6,8-10,12H,3,5,7,16H2,1-2H3
InChIKeySMJFNUSOEHABIL-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.63
Rot. Bonds2

About 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline

5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline (PubChem CID 81184934) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline.

Molecular Properties

Compound Name5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline
PubChem CID81184934
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline
SMILESCC1CCC(S(=O)(=O)c2ccc(Br)cc2N)CC1C
InChIInChI=1S/C14H20BrNO2S/c1-9-3-5-12(7-10(9)2)19(17,18)14-6-4-11(15)8-13(14)16/h4,6,8-10,12H,3,5,7,16H2,1-2H3
InChIKeySMJFNUSOEHABIL-UHFFFAOYSA-N
XLogP3.63
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline?
The IUPAC name of 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline (CID 81184934) is 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline.
What is the SMILES notation for 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline?
The canonical SMILES for 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline is CC1CCC(S(=O)(=O)c2ccc(Br)cc2N)CC1C.
What is the InChIKey of 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline?
The InChIKey is SMJFNUSOEHABIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-9-3-5-12(7-10(9)2)19(17,18)14-6-4-11(15)8-13(14)16/h4,6,8-10,12H,3,5,7,16H2,1-2H3.
What are the key properties of 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline?
5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline has a molecular weight of 346.29 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline is sourced from PubChem (CID 81184934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).