4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C12H16N4O3S2 — CID 106081343

IUPAC4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2nncs2)cc1CNC
InChIInChI=1S/C12H16N4O3S2/c1-3-19-11-5-4-10(6-9(11)7-13-2)21(17,18)16-12-15-14-8-20-12/h4-6,8,13H,3,7H2,1-2H3,(H,15,16)
InChIKeyBEDPAPIURMLBQT-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.46
Rot. Bonds7

About 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 106081343) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID106081343
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2nncs2)cc1CNC
InChIInChI=1S/C12H16N4O3S2/c1-3-19-11-5-4-10(6-9(11)7-13-2)21(17,18)16-12-15-14-8-20-12/h4-6,8,13H,3,7H2,1-2H3,(H,15,16)
InChIKeyBEDPAPIURMLBQT-UHFFFAOYSA-N
XLogP1.46
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-3-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 106032258
4-ethoxy-3-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031601
3-chloro-4-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 163351568
4-ethoxy-3-(methylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086442
5-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)-1H-pyrrole-3-sulfonamide
CID 106081043
2-(ethylamino)-N-(1,3,4-thiadiazol-2-yl)pyridine-4-sulfonamide
CID 62162458
4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081042
1-(2-ethoxy-5-methoxyphenyl)-N-methylmethanamine
CID 43276259
4-bromo-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 5049984
4-ethoxy-N-methyl-3-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988407
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106089720
5-(ethylaminomethyl)-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081210

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 106081343) is 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2nncs2)cc1CNC.
What is the InChIKey of 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is BEDPAPIURMLBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-3-19-11-5-4-10(6-9(11)7-13-2)21(17,18)16-12-15-14-8-20-12/h4-6,8,13H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 328.42 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 106081343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).