N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide

C13H20BrNO2S — CID 114295021

IUPACN-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)CCBr)cc1C
InChIInChI=1S/C13H20BrNO2S/c1-10(6-7-14)9-15-18(16,17)13-5-4-11(2)12(3)8-13/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyOFMIHQWSVPABCT-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.00
Rot. Bonds6

About N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide

N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide (PubChem CID 114295021) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
PubChem CID114295021
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)CCBr)cc1C
InChIInChI=1S/C13H20BrNO2S/c1-10(6-7-14)9-15-18(16,17)13-5-4-11(2)12(3)8-13/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyOFMIHQWSVPABCT-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.00
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

3,4-dimethyl-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824457
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-(2-ethylbutyl)-3,4-dimethylbenzenesulfonamide
CID 84512808
4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 113282590
N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide
CID 106356653
5-bromo-N-(4-bromo-2-methylbutyl)-4-methylthiophene-2-sulfonamide
CID 114295146
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 110279875
N-(3-hydroxy-4,4-dimethylpentyl)-3,4-dimethylbenzenesulfonamide
CID 71787611
3-[(3,4-dimethylphenyl)sulfonylamino]-2-hydroxypropanamide
CID 106169276
N-(3-hydroxy-2-methylpropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65034163
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
N-[(2R)-2-aminopropyl]-3-bromo-4-methylbenzenesulfonamide
CID 124628497

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide (CID 114295021) is N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)CCBr)cc1C.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide?
The InChIKey is OFMIHQWSVPABCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-10(6-7-14)9-15-18(16,17)13-5-4-11(2)12(3)8-13/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide?
N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide has a molecular weight of 334.28 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 114295021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).