2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide

C13H17BrClNO2S — CID 65032937

IUPAC2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCC1Cl)c1ccccc1Br
InChIInChI=1S/C13H17BrClNO2S/c14-11-6-2-4-8-13(11)19(17,18)16-9-10-5-1-3-7-12(10)15/h2,4,6,8,10,12,16H,1,3,5,7,9H2
InChIKeySZQRLYUOEPTROY-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.53
Rot. Bonds4

About 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide

2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide (PubChem CID 65032937) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide
PubChem CID65032937
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC Name2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCC1Cl)c1ccccc1Br
InChIInChI=1S/C13H17BrClNO2S/c14-11-6-2-4-8-13(11)19(17,18)16-9-10-5-1-3-7-12(10)15/h2,4,6,8,10,12,16H,1,3,5,7,9H2
InChIKeySZQRLYUOEPTROY-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.53
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 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide (CID 65032937) is 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide is O=S(=O)(NCC1CCCCC1Cl)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide?
The InChIKey is SZQRLYUOEPTROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c14-11-6-2-4-8-13(11)19(17,18)16-9-10-5-1-3-7-12(10)15/h2,4,6,8,10,12,16H,1,3,5,7,9H2.
What are the key properties of 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide?
2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide has a molecular weight of 366.71 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide is sourced from PubChem (CID 65032937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).