N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide

C22H22BrNO4S — CID 166067938

IUPACN-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1cc(OC)cc(N(Cc2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H22BrNO4S/c1-16-8-10-21(11-9-16)29(25,26)24(15-17-6-4-5-7-22(17)23)18-12-19(27-2)14-20(13-18)28-3/h4-14H,15H2,1-3H3
InChIKeyLLAWJBRPGFEOCB-UHFFFAOYSA-N
MW476.39 g/mol
LogP5.17
Rot. Bonds7

About N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide

N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 166067938) has the molecular formula C22H22BrNO4S and a molecular weight of 476.39 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID166067938
Molecular FormulaC22H22BrNO4S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC NameN-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1cc(OC)cc(N(Cc2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H22BrNO4S/c1-16-8-10-21(11-9-16)29(25,26)24(15-17-6-4-5-7-22(17)23)18-12-19(27-2)14-20(13-18)28-3/h4-14H,15H2,1-3H3
InChIKeyLLAWJBRPGFEOCB-UHFFFAOYSA-N
XLogP5.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate
CID 134605569
N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 46021875
N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 134969151
3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 102125843
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175
N-[(2,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 46021806
N-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022009
2-chloro-N-(3,5-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 42841749
4-fluoro-N-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 46021847
N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022402
N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 102177565
N-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 46022004

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide (CID 166067938) is N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide is COc1cc(OC)cc(N(Cc2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is LLAWJBRPGFEOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4S/c1-16-8-10-21(11-9-16)29(25,26)24(15-17-6-4-5-7-22(17)23)18-12-19(27-2)14-20(13-18)28-3/h4-14H,15H2,1-3H3.
What are the key properties of N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide?
N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 476.39 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 166067938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).