5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide

C16H18BrNO3S — CID 25047268

IUPAC5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCc1cc(C)cc(C)c1
InChIInChI=1S/C16H18BrNO3S/c1-11-6-12(2)8-13(7-11)10-18-22(19,20)16-9-14(17)4-5-15(16)21-3/h4-9,18H,10H2,1-3H3
InChIKeyNKCRJNQGFOHJQP-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.55
Rot. Bonds5

About 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide

5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 25047268) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
PubChem CID25047268
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Name5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCc1cc(C)cc(C)c1
InChIInChI=1S/C16H18BrNO3S/c1-11-6-12(2)8-13(7-11)10-18-22(19,20)16-9-14(17)4-5-15(16)21-3/h4-9,18H,10H2,1-3H3
InChIKeyNKCRJNQGFOHJQP-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 3716409
5-bromo-2-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 35609931
5-bromo-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3769596
5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 103836787
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863
2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-5-methylbenzenesulfonamide
CID 110779814
5-bromo-2-methoxy-N-[[4-(thiadiazol-4-yl)phenyl]methyl]benzenesulfonamide
CID 25047813
5-bromo-2-methoxy-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113237489
5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide
CID 115625397
5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide
CID 115638749
5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47158433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide (CID 25047268) is 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCc1cc(C)cc(C)c1.
What is the InChIKey of 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is NKCRJNQGFOHJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-11-6-12(2)8-13(7-11)10-18-22(19,20)16-9-14(17)4-5-15(16)21-3/h4-9,18H,10H2,1-3H3.
What are the key properties of 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide?
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 384.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 25047268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).