3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H16FN3O3S2 — CID 1440659

IUPAC3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIInChI=1S/C18H16FN3O3S2/c1-12-5-7-15(8-6-12)27(24,25)10-9-16-21-22-18(26-16)20-17(23)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3,(H,20,22,23)
InChIKeyUFTFBQRWUCVKQR-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.25
Rot. Bonds6

About 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide

3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1440659) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1440659
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Name3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIInChI=1S/C18H16FN3O3S2/c1-12-5-7-15(8-6-12)27(24,25)10-9-16-21-22-18(26-16)20-17(23)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3,(H,20,22,23)
InChIKeyUFTFBQRWUCVKQR-UHFFFAOYSA-N
XLogP3.25
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 82058053
butane;3-fluoro-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 169248406
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 769224
2-(3-methylphenoxy)-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1440651
ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 3342372
2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3491218
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 155943040
N-[5-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 3127835
N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 650587
N-[2-[5-[(3-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193496
N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]-2-naphthalen-2-yloxyacetamide
CID 1440667

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 1440659) is 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cccc(F)c3)s2)cc1.
What is the InChIKey of 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UFTFBQRWUCVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-12-5-7-15(8-6-12)27(24,25)10-9-16-21-22-18(26-16)20-17(23)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3,(H,20,22,23).
What are the key properties of 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 405.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1440659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).