2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

C19H19N3O5S2 — CID 3160802

IUPAC2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)cc1OC
InChIInChI=1S/C19H19N3O5S2/c1-26-15-9-8-13(10-16(15)27-2)11-18-21-22-19(28-18)20-17(23)12-29(24,25)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,22,23)
InChIKeyVSMDOGZOBLYGGV-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.56
Rot. Bonds8

About 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3160802) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3160802
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)cc1OC
InChIInChI=1S/C19H19N3O5S2/c1-26-15-9-8-13(10-16(15)27-2)11-18-21-22-19(28-18)20-17(23)12-29(24,25)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,22,23)
InChIKeyVSMDOGZOBLYGGV-UHFFFAOYSA-N
XLogP2.56
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 3160802) is 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)cc1OC.
What is the InChIKey of 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VSMDOGZOBLYGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-26-15-9-8-13(10-16(15)27-2)11-18-21-22-19(28-18)20-17(23)12-29(24,25)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,22,23).
What are the key properties of 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 433.51 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3160802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).