4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

C14H24N2O3S2 — CID 106080152

IUPAC4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC(C)CCSC)ccc1OC
InChIInChI=1S/C14H24N2O3S2/c1-11(7-8-20-4)16-21(17,18)13-5-6-14(19-3)12(9-13)10-15-2/h5-6,9,11,15-16H,7-8,10H2,1-4H3
InChIKeyPGBGJZHKOGMWPH-UHFFFAOYSA-N
MW332.49 g/mol
LogP1.83
Rot. Bonds9

About 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 106080152) has the molecular formula C14H24N2O3S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID106080152
Molecular FormulaC14H24N2O3S2
Molecular Weight332.49 g/mol
Exact Mass332.12
IUPAC Name4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC(C)CCSC)ccc1OC
InChIInChI=1S/C14H24N2O3S2/c1-11(7-8-20-4)16-21(17,18)13-5-6-14(19-3)12(9-13)10-15-2/h5-6,9,11,15-16H,7-8,10H2,1-4H3
InChIKeyPGBGJZHKOGMWPH-UHFFFAOYSA-N
XLogP1.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 106032010
4-methoxy-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701447
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106067547
4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113476908
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
4-cyano-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113239018
N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113239134
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640127
2-methoxy-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079747
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 106080152) is 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NC(C)CCSC)ccc1OC.
What is the InChIKey of 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is PGBGJZHKOGMWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S2/c1-11(7-8-20-4)16-21(17,18)13-5-6-14(19-3)12(9-13)10-15-2/h5-6,9,11,15-16H,7-8,10H2,1-4H3.
What are the key properties of 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 332.49 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106080152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).