3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C14H24N2O3S2 — CID 106083858

IUPAC3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(CC)CSC)cc1CN
InChIInChI=1S/C14H24N2O3S2/c1-4-12(10-20-3)16-21(17,18)13-6-7-14(19-5-2)11(8-13)9-15/h6-8,12,16H,4-5,9-10,15H2,1-3H3
InChIKeyFMLPDDWKVOAWHY-UHFFFAOYSA-N
MW332.49 g/mol
LogP1.96
Rot. Bonds9

About 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 106083858) has the molecular formula C14H24N2O3S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID106083858
Molecular FormulaC14H24N2O3S2
Molecular Weight332.49 g/mol
Exact Mass332.12
IUPAC Name3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(CC)CSC)cc1CN
InChIInChI=1S/C14H24N2O3S2/c1-4-12(10-20-3)16-21(17,18)13-6-7-14(19-5-2)11(8-13)9-15/h6-8,12,16H,4-5,9-10,15H2,1-3H3
InChIKeyFMLPDDWKVOAWHY-UHFFFAOYSA-N
XLogP1.96
TPSA81.42 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 ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-3-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 106032258
3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331682
3,4-diethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501581
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083935
3-(aminomethyl)-4-ethoxy-N-(2-methylcyclopentyl)benzenesulfonamide
CID 106064265
4-(aminomethyl)-N-(1-methylsulfanylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 114142292
N-(1-aminopropan-2-yl)-3,4-diethoxybenzenesulfonamide
CID 63732823
3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
CID 106066295
5-(aminomethyl)-N-(1-methylsulfanylbutan-2-yl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 106083952
3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410846
3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29269773
4-methoxy-3-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 106032010

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 106083858) is 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NC(CC)CSC)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is FMLPDDWKVOAWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S2/c1-4-12(10-20-3)16-21(17,18)13-6-7-14(19-5-2)11(8-13)9-15/h6-8,12,16H,4-5,9-10,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 332.49 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106083858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).