3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide

C12H16N4O4S — CID 106410846

IUPAC3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ncon2)cc1CN
InChIInChI=1S/C12H16N4O4S/c1-2-19-11-4-3-10(5-9(11)6-13)21(17,18)15-7-12-14-8-20-16-12/h3-5,8,15H,2,6-7,13H2,1H3
InChIKeyILIPYGXPQHZHTF-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.41
Rot. Bonds7

About 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide

3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide (PubChem CID 106410846) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
PubChem CID106410846
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ncon2)cc1CN
InChIInChI=1S/C12H16N4O4S/c1-2-19-11-4-3-10(5-9(11)6-13)21(17,18)15-7-12-14-8-20-16-12/h3-5,8,15H,2,6-7,13H2,1H3
InChIKeyILIPYGXPQHZHTF-UHFFFAOYSA-N
XLogP0.41
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331682
4-(2-aminoethoxy)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410993
4-(1-aminoethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106401433
4-amino-3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106402302
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 114182887
3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106410794
5-(aminomethyl)-2,4-dimethyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106411081
2-(aminomethyl)-5-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410838
3-chloro-4-(hydroxymethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410526
4-[1-(ethylamino)ethyl]-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106401421
3-amino-4-ethyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106392459
3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083858

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide (CID 106410846) is 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2ncon2)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
The InChIKey is ILIPYGXPQHZHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-2-19-11-4-3-10(5-9(11)6-13)21(17,18)15-7-12-14-8-20-16-12/h3-5,8,15H,2,6-7,13H2,1H3.
What are the key properties of 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106410846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).