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

C18H17N3O4S2 — CID 3884040

IUPAC2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-25-14-9-7-13(8-10-14)11-17-20-21-18(26-17)19-16(22)12-27(23,24)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,21,22)
InChIKeyWYRAPIPKIROFKZ-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.55
Rot. Bonds7

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

2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3884040) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3884040
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-25-14-9-7-13(8-10-14)11-17-20-21-18(26-17)19-16(22)12-27(23,24)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,21,22)
InChIKeyWYRAPIPKIROFKZ-UHFFFAOYSA-N
XLogP2.55
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 2177065
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 1077868
N-[5-[(E)-2-(4-methoxyphenyl)vinyl]-1,3,4-thiadiazol-2-yl]-2-(p-tolylthio)acetamide
CID 5931256
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 648470
2-(4-methoxyphenyl)-N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 89639619
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 644804
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 1214326
N-{5-[2-(Toluene-4-sulfonyl)-ethyl]-[1,3,4]thiadiazol-2-yl}-2-m-tolyloxy-acetamide
CID 1440651
N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)thio]acetamide
CID 2199177
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonyl]acetamide
CID 3163433
2-(4-Chloro-phenylsulfanyl)-N-{5-[(E)-2-(4-methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-acetamide
CID 6038790

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 3884040) is 2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WYRAPIPKIROFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-25-14-9-7-13(8-10-14)11-17-20-21-18(26-17)19-16(22)12-27(23,24)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,21,22).
What are the key properties of 2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 403.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3884040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).