5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline

C14H20BrNO2S — CID 81184103

IUPAC5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline
SMILESCCC1CCC(S(=O)(=O)c2ccc(Br)cc2N)CC1
InChIInChI=1S/C14H20BrNO2S/c1-2-10-3-6-12(7-4-10)19(17,18)14-8-5-11(15)9-13(14)16/h5,8-10,12H,2-4,6-7,16H2,1H3
InChIKeyAPKXHQVRHGPUHE-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.77
Rot. Bonds3

About 5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline

5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline (PubChem CID 81184103) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline.

Molecular Properties

Compound Name5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline
PubChem CID81184103
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline
SMILESCCC1CCC(S(=O)(=O)c2ccc(Br)cc2N)CC1
InChIInChI=1S/C14H20BrNO2S/c1-2-10-3-6-12(7-4-10)19(17,18)14-8-5-11(15)9-13(14)16/h5,8-10,12H,2-4,6-7,16H2,1H3
InChIKeyAPKXHQVRHGPUHE-UHFFFAOYSA-N
XLogP3.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.77
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-(4-ethylcyclohexyl)sulfonylaniline?
The IUPAC name of 5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline (CID 81184103) is 5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline.
What is the SMILES notation for 5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline?
The canonical SMILES for 5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline is CCC1CCC(S(=O)(=O)c2ccc(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline?
The InChIKey is APKXHQVRHGPUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-2-10-3-6-12(7-4-10)19(17,18)14-8-5-11(15)9-13(14)16/h5,8-10,12H,2-4,6-7,16H2,1H3.
What are the key properties of 5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline?
5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline has a molecular weight of 346.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline is sourced from PubChem (CID 81184103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).