3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide

C12H16N4O3S2 — CID 106089691

IUPAC3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(OC)c(CN)c2)s1
InChIInChI=1S/C12H16N4O3S2/c1-3-11-14-15-12(20-11)16-21(17,18)9-4-5-10(19-2)8(6-9)7-13/h4-6H,3,7,13H2,1-2H3,(H,15,16)
InChIKeyNGZQOIJGFQLCHF-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.37
Rot. Bonds6

About 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide

3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide (PubChem CID 106089691) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
PubChem CID106089691
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(OC)c(CN)c2)s1
InChIInChI=1S/C12H16N4O3S2/c1-3-11-14-15-12(20-11)16-21(17,18)9-4-5-10(19-2)8(6-9)7-13/h4-6H,3,7,13H2,1-2H3,(H,15,16)
InChIKeyNGZQOIJGFQLCHF-UHFFFAOYSA-N
XLogP1.37
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19109341
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106089720
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 20983487
sodium;4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydride
CID 3083738
3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 68654278
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106000069
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 107642974
5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide
CID 107641445
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
5-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 107642048

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide (CID 106089691) is 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(OC)c(CN)c2)s1.
What is the InChIKey of 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide?
The InChIKey is NGZQOIJGFQLCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-3-11-14-15-12(20-11)16-21(17,18)9-4-5-10(19-2)8(6-9)7-13/h4-6H,3,7,13H2,1-2H3,(H,15,16).
What are the key properties of 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide?
3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide has a molecular weight of 328.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 106089691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).