N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide

C14H14BrNO3S — CID 1186102

IUPACN-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
SMILESCc1cc(O)c(Br)c(C)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14BrNO3S/c1-9-8-12(17)13(15)10(2)14(9)16-20(18,19)11-6-4-3-5-7-11/h3-8,16-17H,1-2H3
InChIKeyLMTUFROAXRRQHR-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.57
Rot. Bonds3

About N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide

N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide (PubChem CID 1186102) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
PubChem CID1186102
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC NameN-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
SMILESCc1cc(O)c(Br)c(C)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14BrNO3S/c1-9-8-12(17)13(15)10(2)14(9)16-20(18,19)11-6-4-3-5-7-11/h3-8,16-17H,1-2H3
InChIKeyLMTUFROAXRRQHR-UHFFFAOYSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide
CID 4277959
N-(2,6-dibromo-4-methylphenyl)benzenesulfonamide
CID 60640316
N-(4-chloro-2,6-dimethylphenyl)benzenesulfonamide
CID 3370012
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170
N-[4-(benzenesulfonamido)-3-methylnaphthalen-1-yl]benzenesulfonamide
CID 518129
N-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)benzenesulfonamide
CID 693420
N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2-methylphenyl]benzenesulfonamide
CID 3950293
N-(2-bromo-5-chloro-4-methylphenyl)benzenesulfonamide
CID 113443382
N-(2-hydroxy-6-methylphenyl)-3-methylbenzenesulfonamide
CID 54909431
N-(4-amino-2,5-dimethylphenyl)benzenesulfonamide
CID 827506
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972
2-(benzenesulfonamido)-3,5-dibromobenzamide
CID 155816192

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide?
The IUPAC name of N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide (CID 1186102) is N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide is Cc1cc(O)c(Br)c(C)c1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide?
The InChIKey is LMTUFROAXRRQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-9-8-12(17)13(15)10(2)14(9)16-20(18,19)11-6-4-3-5-7-11/h3-8,16-17H,1-2H3.
What are the key properties of N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide?
N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide has a molecular weight of 356.24 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 1186102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).