1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide

C13H22N2O2S2 — CID 106083889

IUPAC1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCCC(CSC)NS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C13H22N2O2S2/c1-3-13(9-18-2)15-19(16,17)10-12-6-4-11(8-14)5-7-12/h4-7,13,15H,3,8-10,14H2,1-2H3
InChIKeyAAMVPXGXUCKDFK-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.71
Rot. Bonds8

About 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide

1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide (PubChem CID 106083889) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
PubChem CID106083889
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCCC(CSC)NS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C13H22N2O2S2/c1-3-13(9-18-2)15-19(16,17)10-12-6-4-11(8-14)5-7-12/h4-7,13,15H,3,8-10,14H2,1-2H3
InChIKeyAAMVPXGXUCKDFK-UHFFFAOYSA-N
XLogP1.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide
CID 106079683
N-(1-aminobutan-2-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 65194114
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083935
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083895
1-[4-(aminomethyl)phenyl]-N-(1-methoxy-3-methylbutan-2-yl)methanesulfonamide
CID 65047605
4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651
1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide
CID 114132230
1-[4-(aminomethyl)phenyl]-N-(4-methylcyclohexyl)methanesulfonamide
CID 29041609
1-[4-(ethylaminomethyl)phenyl]-N-(1-methoxybutan-2-yl)methanesulfonamide
CID 106068296
N-(1-aminohexan-2-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 80696702
[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107767146

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide (CID 106083889) is 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide is CCC(CSC)NS(=O)(=O)Cc1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
The InChIKey is AAMVPXGXUCKDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-3-13(9-18-2)15-19(16,17)10-12-6-4-11(8-14)5-7-12/h4-7,13,15H,3,8-10,14H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide has a molecular weight of 302.47 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide is sourced from PubChem (CID 106083889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).