4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C12H14FN3O2S3 — CID 100697196

IUPAC4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2nnc(SC(C)C)s2)ccc1F
InChIInChI=1S/C12H14FN3O2S3/c1-7(2)19-12-15-14-11(20-12)16-21(17,18)9-4-5-10(13)8(3)6-9/h4-7H,1-3H3,(H,14,16)
InChIKeyJYVIHVOWOMXXQQ-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.29
Rot. Bonds5

About 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 100697196) has the molecular formula C12H14FN3O2S3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID100697196
Molecular FormulaC12H14FN3O2S3
Molecular Weight347.46 g/mol
Exact Mass347.02
IUPAC Name4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2nnc(SC(C)C)s2)ccc1F
InChIInChI=1S/C12H14FN3O2S3/c1-7(2)19-12-15-14-11(20-12)16-21(17,18)9-4-5-10(13)8(3)6-9/h4-7H,1-3H3,(H,14,16)
InChIKeyJYVIHVOWOMXXQQ-UHFFFAOYSA-N
XLogP3.29
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839805
N-[4-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 100756184
N-(2,6-dimethylphenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 56737871
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 66905609
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 787282
3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 115869758
4-fluoro-3-methyl-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 850130
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100710886
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100731691
4-fluoro-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]benzenesulfonamide
CID 113093542
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 142670856

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 100697196) is 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2nnc(SC(C)C)s2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is JYVIHVOWOMXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S3/c1-7(2)19-12-15-14-11(20-12)16-21(17,18)9-4-5-10(13)8(3)6-9/h4-7H,1-3H3,(H,14,16).
What are the key properties of 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 347.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 100697196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).