N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide

C17H20BrNO3S — CID 3781710

IUPACN-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c(C)c1C
InChIInChI=1S/C17H20BrNO3S/c1-11-9-16(22-4)12(2)13(3)17(11)23(20,21)19-10-14-5-7-15(18)8-6-14/h5-9,19H,10H2,1-4H3
InChIKeyQIFKURSYJJDIGZ-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.86
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide

N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide (PubChem CID 3781710) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
PubChem CID3781710
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC NameN-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c(C)c1C
InChIInChI=1S/C17H20BrNO3S/c1-11-9-16(22-4)12(2)13(3)17(11)23(20,21)19-10-14-5-7-15(18)8-6-14/h5-9,19H,10H2,1-4H3
InChIKeyQIFKURSYJJDIGZ-UHFFFAOYSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2,3,6-trimethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 3602682
N-[(3,5-dimethoxyphenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 5014375
4-methoxy-2,3,6-trimethyl-N-(2-sulfamoylethyl)benzenesulfonamide
CID 171675227
N-[2-(4-ethoxyphenyl)ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3527487
N-[(3,4-dimethoxyphenyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 7938177
N-[(4-methoxyphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 668979
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
4-methoxy-2,3,6-trimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 5163002
4-tert-butyl-2,6-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 9190964
N-[(4-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 46203552
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide (CID 3781710) is N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c(C)c1C.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
The InChIKey is QIFKURSYJJDIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-11-9-16(22-4)12(2)13(3)17(11)23(20,21)19-10-14-5-7-15(18)8-6-14/h5-9,19H,10H2,1-4H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide has a molecular weight of 398.32 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 3781710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).