3-bromo-N-(cyclohexylmethyl)benzenesulfonamide

C13H18BrNO2S — CID 2568065

IUPAC3-bromo-N-(cyclohexylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2S/c14-12-7-4-8-13(9-12)18(16,17)15-10-11-5-2-1-3-6-11/h4,7-9,11,15H,1-3,5-6,10H2
InChIKeyXRILEXBAOOMFFY-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.31
Rot. Bonds4

About 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide

3-bromo-N-(cyclohexylmethyl)benzenesulfonamide (PubChem CID 2568065) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(cyclohexylmethyl)benzenesulfonamide
PubChem CID2568065
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-bromo-N-(cyclohexylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2S/c14-12-7-4-8-13(9-12)18(16,17)15-10-11-5-2-1-3-6-11/h4,7-9,11,15H,1-3,5-6,10H2
InChIKeyXRILEXBAOOMFFY-UHFFFAOYSA-N
XLogP3.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide (CID 2568065) is 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCCC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide?
The InChIKey is XRILEXBAOOMFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c14-12-7-4-8-13(9-12)18(16,17)15-10-11-5-2-1-3-6-11/h4,7-9,11,15H,1-3,5-6,10H2.
What are the key properties of 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide?
3-bromo-N-(cyclohexylmethyl)benzenesulfonamide has a molecular weight of 332.26 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(cyclohexylmethyl)benzenesulfonamide is sourced from PubChem (CID 2568065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).