N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide

C12H18BrNO3S — CID 114135739

IUPACN-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)CCCCO)cc(C)c1Br
InChIInChI=1S/C12H18BrNO3S/c1-9-7-11(8-10(2)12(9)13)14-18(16,17)6-4-3-5-15/h7-8,14-15H,3-6H2,1-2H3
InChIKeyJHRZGSVXTJNNRQ-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.58
Rot. Bonds6

About N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide

N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide (PubChem CID 114135739) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide
PubChem CID114135739
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)CCCCO)cc(C)c1Br
InChIInChI=1S/C12H18BrNO3S/c1-9-7-11(8-10(2)12(9)13)14-18(16,17)6-4-3-5-15/h7-8,14-15H,3-6H2,1-2H3
InChIKeyJHRZGSVXTJNNRQ-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-hydroxypropane-1-sulfonamide
CID 94717956
N-(3,4-dimethylphenyl)-3-hydroxypropane-1-sulfonamide
CID 94688171
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107575659
2-[(4-bromo-3,5-dimethylphenyl)sulfamoyl]acetic acid
CID 107571632
4-hydroxy-N-(2,4,6-tribromophenyl)butane-1-sulfonamide
CID 114134333
3-hydroxy-N-(4-methylphenyl)propane-1-sulfonamide
CID 94685063
N-(4-bromo-2,5-difluorophenyl)-4-hydroxybutane-1-sulfonamide
CID 114135993
4-hydroxy-N-[4-(methoxymethyl)phenyl]butane-1-sulfonamide
CID 114252948
N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106058558
N-(2-chloro-3-methylphenyl)-4-hydroxybutane-1-sulfonamide
CID 114250580
N-(3-chloro-4-fluorophenyl)-4-hydroxybutane-1-sulfonamide
CID 114133599
3-amino-N-(3,4-dimethylphenyl)propane-1-sulfonamide
CID 60909550

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide (CID 114135739) is N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide is Cc1cc(NS(=O)(=O)CCCCO)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide?
The InChIKey is JHRZGSVXTJNNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-9-7-11(8-10(2)12(9)13)14-18(16,17)6-4-3-5-15/h7-8,14-15H,3-6H2,1-2H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide?
N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide is sourced from PubChem (CID 114135739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).