3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide

C12H16Br2ClNO2S — CID 106613118

IUPAC3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H16Br2ClNO2S/c1-8(2)5-9(7-13)16-19(17,18)10-3-4-12(15)11(14)6-10/h3-4,6,8-9,16H,5,7H2,1-2H3
InChIKeyJQPLBUXJDLLJGR-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.19
Rot. Bonds6

About 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide

3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide (PubChem CID 106613118) has the molecular formula C12H16Br2ClNO2S and a molecular weight of 433.59 g/mol. Its IUPAC name is 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide
PubChem CID106613118
Molecular FormulaC12H16Br2ClNO2S
Molecular Weight433.59 g/mol
Exact Mass430.90
IUPAC Name3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H16Br2ClNO2S/c1-8(2)5-9(7-13)16-19(17,18)10-3-4-12(15)11(14)6-10/h3-4,6,8-9,16H,5,7H2,1-2H3
InChIKeyJQPLBUXJDLLJGR-UHFFFAOYSA-N
XLogP4.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
N-(1-bromo-4-methylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 114297205
3-bromo-4-chloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 106546351
3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide
CID 106612140
N-(1-bromo-3-methoxypropan-2-yl)-3,4-dichlorobenzenesulfonamide
CID 106185125
N-[4-[(1-bromo-4-methylpentan-2-yl)sulfamoyl]phenyl]acetamide
CID 114297256
3-bromo-4-chloro-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
CID 106546751
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008
N-(1-amino-4-methylpentan-2-yl)-4-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119983139
(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
3-bromo-4-chloro-N-[1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 106611673
2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide
CID 106612613

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide?
The IUPAC name of 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide (CID 106613118) is 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide is CC(C)CC(CBr)NS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide?
The InChIKey is JQPLBUXJDLLJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2ClNO2S/c1-8(2)5-9(7-13)16-19(17,18)10-3-4-12(15)11(14)6-10/h3-4,6,8-9,16H,5,7H2,1-2H3.
What are the key properties of 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide?
3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide has a molecular weight of 433.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 106613118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).