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

C13H21BrN2O2S2 — CID 106064808

IUPAC2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCC(C)CSC)c1
InChIInChI=1S/C13H21BrN2O2S2/c1-10(9-19-3)7-16-20(17,18)13-6-11(8-15-2)4-5-12(13)14/h4-6,10,15-16H,7-9H2,1-3H3
InChIKeyXADXPVJUTMBRNN-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.45
Rot. Bonds8

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

2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106064808) has the molecular formula C13H21BrN2O2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106064808
Molecular FormulaC13H21BrN2O2S2
Molecular Weight381.36 g/mol
Exact Mass380.02
IUPAC Name2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCC(C)CSC)c1
InChIInChI=1S/C13H21BrN2O2S2/c1-10(9-19-3)7-16-20(17,18)13-6-11(8-15-2)4-5-12(13)14/h4-6,10,15-16H,7-9H2,1-3H3
InChIKeyXADXPVJUTMBRNN-UHFFFAOYSA-N
XLogP2.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
2-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064886
5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064853
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424019
2-bromo-N-[(1-methoxycyclobutyl)methyl]-5-(methylaminomethyl)benzenesulfonamide
CID 106090990
2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
CID 106079818
2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486176
2-bromo-5-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089507
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072208
2,5-dibromo-N-(4-bromo-2-methylbutyl)benzenesulfonamide
CID 114295168

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 106064808) is 2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CNCc1ccc(Br)c(S(=O)(=O)NCC(C)CSC)c1.
What is the InChIKey of 2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is XADXPVJUTMBRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S2/c1-10(9-19-3)7-16-20(17,18)13-6-11(8-15-2)4-5-12(13)14/h4-6,10,15-16H,7-9H2,1-3H3.
What are the key properties of 2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 381.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106064808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).