4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide

C13H22N2O3S2 — CID 106919600

IUPAC4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)CCS(C)=O)ccc1CN
InChIInChI=1S/C13H22N2O3S2/c1-10-8-13(5-4-12(10)9-14)20(17,18)15-11(2)6-7-19(3)16/h4-5,8,11,15H,6-7,9,14H2,1-3H3
InChIKeyVVZKCPZCWKOJAL-UHFFFAOYSA-N
MW318.46 g/mol
LogP0.89
Rot. Bonds7

About 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide

4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide (PubChem CID 106919600) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
PubChem CID106919600
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)CCS(C)=O)ccc1CN
InChIInChI=1S/C13H22N2O3S2/c1-10-8-13(5-4-12(10)9-14)20(17,18)15-11(2)6-7-19(3)16/h4-5,8,11,15H,6-7,9,14H2,1-3H3
InChIKeyVVZKCPZCWKOJAL-UHFFFAOYSA-N
XLogP0.89
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide
CID 106919310
4-(aminomethyl)-N-(1-cyclopropylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106919425
4-(aminomethyl)-N-(3-ethylpentan-2-yl)-3-methylbenzenesulfonamide
CID 106919419
3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
CID 106046576
4-(aminomethyl)-N-(dicyclopropylmethyl)-3-methylbenzenesulfonamide
CID 106919258
4-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
CID 106919463
4-(aminomethyl)-N-(1-cyclobutylethyl)-3-methylbenzenesulfonamide
CID 106919604
3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 115669263
4-(aminomethyl)-N-(1-cyclohexylethyl)-3-methylbenzenesulfonamide
CID 106919354
4-(aminomethyl)-3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106919313
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide (CID 106919600) is 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)CCS(C)=O)ccc1CN.
What is the InChIKey of 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The InChIKey is VVZKCPZCWKOJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-10-8-13(5-4-12(10)9-14)20(17,18)15-11(2)6-7-19(3)16/h4-5,8,11,15H,6-7,9,14H2,1-3H3.
What are the key properties of 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide has a molecular weight of 318.46 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106919600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).