2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide

C11H14Br2ClNO2S — CID 81327843

IUPAC2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC(C)CCl)cc1Br
InChIInChI=1S/C11H14Br2ClNO2S/c1-7(5-14)6-15-18(16,17)11-4-9(12)8(2)3-10(11)13/h3-4,7,15H,5-6H2,1-2H3
InChIKeyOKRUCTMNSYVDIY-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.67
Rot. Bonds5

About 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide (PubChem CID 81327843) has the molecular formula C11H14Br2ClNO2S and a molecular weight of 419.57 g/mol. Its IUPAC name is 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
PubChem CID81327843
Molecular FormulaC11H14Br2ClNO2S
Molecular Weight419.57 g/mol
Exact Mass416.88
IUPAC Name2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC(C)CCl)cc1Br
InChIInChI=1S/C11H14Br2ClNO2S/c1-7(5-14)6-15-18(16,17)11-4-9(12)8(2)3-10(11)13/h3-4,7,15H,5-6H2,1-2H3
InChIKeyOKRUCTMNSYVDIY-UHFFFAOYSA-N
XLogP3.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.67
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

2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
CID 80708425
2,5-dibromo-N-(2-ethoxypropyl)-4-methylbenzenesulfonamide
CID 113258209
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide
CID 115754515
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide
CID 106158589
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113464097
2,5-dibromo-4-methyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82714913
3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81320151

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide (CID 81327843) is 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCC(C)CCl)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is OKRUCTMNSYVDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2ClNO2S/c1-7(5-14)6-15-18(16,17)11-4-9(12)8(2)3-10(11)13/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 419.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 81327843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).