4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline

C13H18BrNO4S2 — CID 81201605

IUPAC4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline
SMILESCS(=O)(=O)C1CCCC(S(=O)(=O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C13H18BrNO4S2/c1-20(16,17)10-3-2-4-11(8-10)21(18,19)13-7-9(14)5-6-12(13)15/h5-7,10-11H,2-4,8,15H2,1H3
InChIKeyMWBMPELOXHYDFH-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.16
Rot. Bonds3

About 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline

4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline (PubChem CID 81201605) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline.

Molecular Properties

Compound Name4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline
PubChem CID81201605
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC Name4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline
SMILESCS(=O)(=O)C1CCCC(S(=O)(=O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C13H18BrNO4S2/c1-20(16,17)10-3-2-4-11(8-10)21(18,19)13-7-9(14)5-6-12(13)15/h5-7,10-11H,2-4,8,15H2,1H3
InChIKeyMWBMPELOXHYDFH-UHFFFAOYSA-N
XLogP2.16
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline?
The IUPAC name of 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline (CID 81201605) is 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline.
What is the SMILES notation for 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline?
The canonical SMILES for 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline is CS(=O)(=O)C1CCCC(S(=O)(=O)c2cc(Br)ccc2N)C1.
What is the InChIKey of 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline?
The InChIKey is MWBMPELOXHYDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c1-20(16,17)10-3-2-4-11(8-10)21(18,19)13-7-9(14)5-6-12(13)15/h5-7,10-11H,2-4,8,15H2,1H3.
What are the key properties of 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline?
4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline has a molecular weight of 396.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline is sourced from PubChem (CID 81201605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).