5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C13H22N2O2S2 — CID 106064853

IUPAC5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1cc(CN)ccc1C
InChIInChI=1S/C13H22N2O2S2/c1-10(9-18-3)8-15-19(16,17)13-6-12(7-14)5-4-11(13)2/h4-6,10,15H,7-9,14H2,1-3H3
InChIKeyCIBDTOXIXQSONM-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.73
Rot. Bonds7

About 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106064853) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106064853
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1cc(CN)ccc1C
InChIInChI=1S/C13H22N2O2S2/c1-10(9-18-3)8-15-19(16,17)13-6-12(7-14)5-4-11(13)2/h4-6,10,15H,7-9,14H2,1-3H3
InChIKeyCIBDTOXIXQSONM-UHFFFAOYSA-N
XLogP1.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064732
4-amino-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63982011
5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide
CID 107818750
4-(aminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)thiophene-2-sulfonamide
CID 106064908
2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064808
3-amino-2,6-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63982653
4-(aminomethyl)-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 106997096
4-amino-2-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63981376
2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 63966404
4-amino-2-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63980942
2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide
CID 106077729
5-(aminomethyl)-2-chloro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102915813

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 106064853) is 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)CNS(=O)(=O)c1cc(CN)ccc1C.
What is the InChIKey of 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is CIBDTOXIXQSONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-10(9-18-3)8-15-19(16,17)13-6-12(7-14)5-4-11(13)2/h4-6,10,15H,7-9,14H2,1-3H3.
What are the key properties of 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 302.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106064853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).