3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide

C17H21BrN2O3S — CID 78841896

IUPAC3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide
SMILESCOc1ccc(Br)cc1CNc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C17H21BrN2O3S/c1-12-5-7-15(24(21,22)20(2)3)10-16(12)19-11-13-9-14(18)6-8-17(13)23-4/h5-10,19H,11H2,1-4H3
InChIKeyNMLSQDSJRNIBLP-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.63
Rot. Bonds6

About 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide

3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide (PubChem CID 78841896) has the molecular formula C17H21BrN2O3S and a molecular weight of 413.34 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide
PubChem CID78841896
Molecular FormulaC17H21BrN2O3S
Molecular Weight413.34 g/mol
Exact Mass412.05
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide
SMILESCOc1ccc(Br)cc1CNc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C17H21BrN2O3S/c1-12-5-7-15(24(21,22)20(2)3)10-16(12)19-11-13-9-14(18)6-8-17(13)23-4/h5-10,19H,11H2,1-4H3
InChIKeyNMLSQDSJRNIBLP-UHFFFAOYSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 55409548
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 63449111
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
CID 43724648
5-bromo-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43787810
N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 103696975
2-[5-(dimethylsulfamoyl)-2-methylanilino]-N-(2-methoxyphenyl)acetamide
CID 9100537
N-[(5-bromo-2-methoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818043
3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 43744162
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
CID 43324015
3-[(3-bromophenyl)sulfonylamino]-N,N,4-trimethylbenzenesulfonamide
CID 26979142

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide (CID 78841896) is 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide is COc1ccc(Br)cc1CNc1cc(S(=O)(=O)N(C)C)ccc1C.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide?
The InChIKey is NMLSQDSJRNIBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S/c1-12-5-7-15(24(21,22)20(2)3)10-16(12)19-11-13-9-14(18)6-8-17(13)23-4/h5-10,19H,11H2,1-4H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide?
3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide has a molecular weight of 413.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 78841896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).