3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C13H22N2O3S2 — CID 115988543

IUPAC3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)CSC)cc1CN
InChIInChI=1S/C13H22N2O3S2/c1-10(9-19-4)15(2)20(16,17)12-5-6-13(18-3)11(7-12)8-14/h5-7,10H,8-9,14H2,1-4H3
InChIKeyXENIODRBXUVHJM-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.53
Rot. Bonds7

About 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 115988543) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID115988543
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)CSC)cc1CN
InChIInChI=1S/C13H22N2O3S2/c1-10(9-19-4)15(2)20(16,17)12-5-6-13(18-3)11(7-12)8-14/h5-7,10H,8-9,14H2,1-4H3
InChIKeyXENIODRBXUVHJM-UHFFFAOYSA-N
XLogP1.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988218
4-(2-aminoethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661692
3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115897747
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661418
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
4-amino-N-(1-hydroxypropan-2-yl)-3-methoxy-N-methylbenzenesulfonamide
CID 104551002
3-(1-aminopropyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986124
N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 119982507
2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
CID 115985580
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 106079027
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 115988543) is 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C(C)CSC)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is XENIODRBXUVHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-10(9-19-4)15(2)20(16,17)12-5-6-13(18-3)11(7-12)8-14/h5-7,10H,8-9,14H2,1-4H3.
What are the key properties of 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 318.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115988543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).