[4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid

C12H11F2N3O3S3 — CID 174378469

IUPAC[4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid
SMILESO=S(=O)(O)Nc1ccc(-c2nnc(SCCC=C(F)F)s2)cc1
InChIInChI=1S/C12H11F2N3O3S3/c13-10(14)2-1-7-21-12-16-15-11(22-12)8-3-5-9(6-4-8)17-23(18,19)20/h2-6,17H,1,7H2,(H,18,19,20)
InChIKeyDDXWINHFZMHYTB-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.68
Rot. Bonds7

About [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid

[4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid (PubChem CID 174378469) has the molecular formula C12H11F2N3O3S3 and a molecular weight of 379.44 g/mol. Its IUPAC name is [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid
PubChem CID174378469
Molecular FormulaC12H11F2N3O3S3
Molecular Weight379.44 g/mol
Exact Mass378.99
IUPAC Name[4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid
SMILESO=S(=O)(O)Nc1ccc(-c2nnc(SCCC=C(F)F)s2)cc1
InChIInChI=1S/C12H11F2N3O3S3/c13-10(14)2-1-7-21-12-16-15-11(22-12)8-3-5-9(6-4-8)17-23(18,19)20/h2-6,17H,1,7H2,(H,18,19,20)
InChIKeyDDXWINHFZMHYTB-UHFFFAOYSA-N
XLogP3.68
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 46933658
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole
CID 57218980
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole
CID 140974497
N-[2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)phenyl]methanesulfonamide
CID 144017504
4-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]aniline
CID 153617679
4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]aniline
CID 153617687
2-(4-Aminophenyl)-5-(2-butyldisulfanyl)-1,3,4-thiadiazole
CID 138454430
4-[5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline
CID 21157876
4-[5-(3-Fluorophenyl)-1,3,4-thiadiazol-2-yl]phenylamine
CID 49756980
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole
CID 57218981
3-Fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 64769072
5-methyl-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide
CID 74225144

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid?
The IUPAC name of [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid (CID 174378469) is [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid?
The canonical SMILES for [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid is O=S(=O)(O)Nc1ccc(-c2nnc(SCCC=C(F)F)s2)cc1.
What is the InChIKey of [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid?
The InChIKey is DDXWINHFZMHYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3S3/c13-10(14)2-1-7-21-12-16-15-11(22-12)8-3-5-9(6-4-8)17-23(18,19)20/h2-6,17H,1,7H2,(H,18,19,20).
What are the key properties of [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid?
[4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid has a molecular weight of 379.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4,4-difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid is sourced from PubChem (CID 174378469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).