5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide

C16H18BrNO3S — CID 60539837

IUPAC5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide
SMILESCOCc1cccc(CNS(=O)(=O)c2cc(Br)ccc2C)c1
InChIInChI=1S/C16H18BrNO3S/c1-12-6-7-15(17)9-16(12)22(19,20)18-10-13-4-3-5-14(8-13)11-21-2/h3-9,18H,10-11H2,1-2H3
InChIKeyUNYDCEIULINWBV-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.38
Rot. Bonds6

About 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide

5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide (PubChem CID 60539837) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide
PubChem CID60539837
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Name5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide
SMILESCOCc1cccc(CNS(=O)(=O)c2cc(Br)ccc2C)c1
InChIInChI=1S/C16H18BrNO3S/c1-12-6-7-15(17)9-16(12)22(19,20)18-10-13-4-3-5-14(8-13)11-21-2/h3-9,18H,10-11H2,1-2H3
InChIKeyUNYDCEIULINWBV-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(2-methoxy-4-pyridinyl)methyl]-2-methylbenzenesulfonamide
CID 36582613
N-[(3-methoxyphenyl)methyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 55915793
2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
CID 55915160
4-bromo-2-ethyl-N-[[3-(methoxymethyl)phenyl]methyl]aniline
CID 81292705
5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102697631
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
5-bromo-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3769596
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
N-[(4-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 46203552
N-(2-amino-2-methylpropyl)-5-bromo-2-methylbenzenesulfonamide
CID 115303519

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide (CID 60539837) is 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide is COCc1cccc(CNS(=O)(=O)c2cc(Br)ccc2C)c1.
What is the InChIKey of 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide?
The InChIKey is UNYDCEIULINWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-12-6-7-15(17)9-16(12)22(19,20)18-10-13-4-3-5-14(8-13)11-21-2/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide?
5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide has a molecular weight of 384.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 60539837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).