3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide

C12H12F2N4O3S2 — CID 87037178

IUPAC3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCS(=O)(=O)Nc1nnc(NC(=O)CCc2ccc(F)c(F)c2)s1
InChIInChI=1S/C12H12F2N4O3S2/c1-23(20,21)18-12-17-16-11(22-12)15-10(19)5-3-7-2-4-8(13)9(14)6-7/h2,4,6H,3,5H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyLRNPFEDURRMJKK-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.76
Rot. Bonds6

About 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide

3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 87037178) has the molecular formula C12H12F2N4O3S2 and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID87037178
Molecular FormulaC12H12F2N4O3S2
Molecular Weight362.38 g/mol
Exact Mass362.03
IUPAC Name3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCS(=O)(=O)Nc1nnc(NC(=O)CCc2ccc(F)c(F)c2)s1
InChIInChI=1S/C12H12F2N4O3S2/c1-23(20,21)18-12-17-16-11(22-12)15-10(19)5-3-7-2-4-8(13)9(14)6-7/h2,4,6H,3,5H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyLRNPFEDURRMJKK-UHFFFAOYSA-N
XLogP1.76
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Sulfonamide deriv., 8
CID 44520906
(2E)-2-hydroxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 142468589
N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1227914
2-(3-Phenylpropionylamino)-1,3,4-thiadiazole-5-sulfonamide
CID 54430554
Methyl 2-((5-(3-phenylpropanamido)-1,3,4-thiadiazol-2-yl)thio)acetate
CID 8438755
2-(4-fluorophenyl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 71764827
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 839901
3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 871225
4-phenyl-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 1086939
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}pentanamide
CID 16017574
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 1871088
(2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide
CID 18642237

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide (CID 87037178) is 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide is CS(=O)(=O)Nc1nnc(NC(=O)CCc2ccc(F)c(F)c2)s1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is LRNPFEDURRMJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3S2/c1-23(20,21)18-12-17-16-11(22-12)15-10(19)5-3-7-2-4-8(13)9(14)6-7/h2,4,6H,3,5H2,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide?
3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 362.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 87037178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).