3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

C12H20N2O2S2 — CID 106082233

IUPAC3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCSC(C)CCNS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C12H20N2O2S2/c1-10(17-2)6-7-14-18(15,16)12-5-3-4-11(8-12)9-13/h3-5,8,10,14H,6-7,9,13H2,1-2H3
InChIKeyPAUGGWYKBANYRV-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.57
Rot. Bonds7

About 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106082233) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106082233
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCSC(C)CCNS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C12H20N2O2S2/c1-10(17-2)6-7-14-18(15,16)12-5-3-4-11(8-12)9-13/h3-5,8,10,14H,6-7,9,13H2,1-2H3
InChIKeyPAUGGWYKBANYRV-UHFFFAOYSA-N
XLogP1.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
4-(3-aminopropyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082197
N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 119972673
3-(aminomethyl)-N-[2-(dimethylsulfamoyl)ethyl]benzenesulfonamide
CID 106335914
2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea
CID 83116227
3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433696
3-(aminomethyl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115406483
3-(aminomethyl)-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64631807
3-(aminomethyl)-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43579029
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (CID 106082233) is 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is CSC(C)CCNS(=O)(=O)c1cccc(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is PAUGGWYKBANYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-10(17-2)6-7-14-18(15,16)12-5-3-4-11(8-12)9-13/h3-5,8,10,14H,6-7,9,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 288.44 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106082233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).