2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

C14H23BrN2O2S2 — CID 106082311

IUPAC2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1cc(C)c(Br)c(S(=O)(=O)NCCC(C)SC)c1
InChIInChI=1S/C14H23BrN2O2S2/c1-10-7-12(9-16-3)8-13(14(10)15)21(18,19)17-6-5-11(2)20-4/h7-8,11,16-17H,5-6,9H2,1-4H3
InChIKeyZMNZTMNBVIPRNZ-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.90
Rot. Bonds8

About 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106082311) has the molecular formula C14H23BrN2O2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106082311
Molecular FormulaC14H23BrN2O2S2
Molecular Weight395.39 g/mol
Exact Mass394.04
IUPAC Name2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1cc(C)c(Br)c(S(=O)(=O)NCCC(C)SC)c1
InChIInChI=1S/C14H23BrN2O2S2/c1-10-7-12(9-16-3)8-13(14(10)15)21(18,19)17-6-5-11(2)20-4/h7-8,11,16-17H,5-6,9H2,1-4H3
InChIKeyZMNZTMNBVIPRNZ-UHFFFAOYSA-N
XLogP2.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082235
2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106054095
5-bromo-2-methyl-N-(3-methylsulfanylbutyl)thiophene-3-sulfonamide
CID 115690352
2-bromo-N-butan-2-yl-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364120
2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082274
2-bromo-3-methyl-5-(methylaminomethyl)-N-(2-methylpentan-2-yl)benzenesulfonamide
CID 106079464
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide
CID 106058377
2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364856
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055720
2-bromo-3-methyl-5-(methylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 114364095
5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-sulfonamide
CID 115604204
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (CID 106082311) is 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is CNCc1cc(C)c(Br)c(S(=O)(=O)NCCC(C)SC)c1.
What is the InChIKey of 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is ZMNZTMNBVIPRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S2/c1-10-7-12(9-16-3)8-13(14(10)15)21(18,19)17-6-5-11(2)20-4/h7-8,11,16-17H,5-6,9H2,1-4H3.
What are the key properties of 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 395.39 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106082311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).