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

C16H19BrN2O3S — CID 86815879

IUPAC3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(Br)c(CNc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C16H19BrN2O3S/c1-19(2)23(20,21)15-6-4-5-13(10-15)18-11-12-9-14(22-3)7-8-16(12)17/h4-10,18H,11H2,1-3H3
InChIKeyQVNDUOHVMSLIRK-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.32
Rot. Bonds6

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

3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 86815879) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
PubChem CID86815879
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(Br)c(CNc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C16H19BrN2O3S/c1-19(2)23(20,21)15-6-4-5-13(10-15)18-11-12-9-14(22-3)7-8-16(12)17/h4-10,18H,11H2,1-3H3
InChIKeyQVNDUOHVMSLIRK-UHFFFAOYSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 103827945
3-[(2-hydroxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43715556
3-[(2-chlorophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43232434
N-[(2-bromo-5-methoxyphenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 103827943
N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline
CID 65324147
N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline
CID 65323910
4-[(2-bromophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43425513
3-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-5-methylaniline
CID 107583118
3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide
CID 103579679
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
N-[3-(dimethylsulfamoyl)phenyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 18274871
3-(heptylamino)-N,N-dimethylbenzenesulfonamide
CID 43715567

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide (CID 86815879) is 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide is COc1ccc(Br)c(CNc2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QVNDUOHVMSLIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-19(2)23(20,21)15-6-4-5-13(10-15)18-11-12-9-14(22-3)7-8-16(12)17/h4-10,18H,11H2,1-3H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide?
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 399.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 86815879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).