4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C11H17BrN2O2S2 — CID 112667211

IUPAC4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1ccc(CN)cc1Br
InChIInChI=1S/C11H17BrN2O2S2/c1-14(5-6-17-2)18(15,16)11-4-3-9(8-13)7-10(11)12/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyROLDKZVOGYVUIP-UHFFFAOYSA-N
MW353.31 g/mol
LogP1.89
Rot. Bonds6

About 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 112667211) has the molecular formula C11H17BrN2O2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID112667211
Molecular FormulaC11H17BrN2O2S2
Molecular Weight353.31 g/mol
Exact Mass351.99
IUPAC Name4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1ccc(CN)cc1Br
InChIInChI=1S/C11H17BrN2O2S2/c1-14(5-6-17-2)18(15,16)11-4-3-9(8-13)7-10(11)12/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyROLDKZVOGYVUIP-UHFFFAOYSA-N
XLogP1.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667260
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 102771838
4-amino-N,2-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656554
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine
CID 114238251
4-(aminomethyl)-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107198936
4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 107975735
4-(aminomethyl)-2-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 103192333
N-(3-aminopropyl)-2-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 115318995
5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81067632
2-bromo-N-[2-(dimethylamino)ethyl]-4-hydroxy-N-methylbenzenesulfonamide
CID 21404251
4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055573
4-amino-2-cyano-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656535

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 112667211) is 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is CSCCN(C)S(=O)(=O)c1ccc(CN)cc1Br.
What is the InChIKey of 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is ROLDKZVOGYVUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S2/c1-14(5-6-17-2)18(15,16)11-4-3-9(8-13)7-10(11)12/h3-4,7H,5-6,8,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 353.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 112667211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).