5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C13H16FN3O3S3 — CID 100590151

IUPAC5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C13H16FN3O3S3/c1-8(2)7-21-13-16-15-12(22-13)17-23(18,19)11-6-9(14)4-5-10(11)20-3/h4-6,8H,7H2,1-3H3,(H,15,17)
InChIKeyVSZKWZWMLZIVFR-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.23
Rot. Bonds7

About 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 100590151) has the molecular formula C13H16FN3O3S3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID100590151
Molecular FormulaC13H16FN3O3S3
Molecular Weight377.49 g/mol
Exact Mass377.03
IUPAC Name5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C13H16FN3O3S3/c1-8(2)7-21-13-16-15-12(22-13)17-23(18,19)11-6-9(14)4-5-10(11)20-3/h4-6,8H,7H2,1-3H3,(H,15,17)
InChIKeyVSZKWZWMLZIVFR-UHFFFAOYSA-N
XLogP3.23
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100654510
5-fluoro-2-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100771142
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100668931
2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide
CID 100641233
5-fluoro-2-methoxy-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 53288956
5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100530148
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 28560633
methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100583022
2-chloro-5-fluoro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71974664
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzenesulfonamide
CID 3764092
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16593022
N-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide
CID 850026

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 100590151) is 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)Nc1nnc(SCC(C)C)s1.
What is the InChIKey of 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is VSZKWZWMLZIVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S3/c1-8(2)7-21-13-16-15-12(22-13)17-23(18,19)11-6-9(14)4-5-10(11)20-3/h4-6,8H,7H2,1-3H3,(H,15,17).
What are the key properties of 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 377.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 100590151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).