3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide

C14H12F3N5O3S2 — CID 121431673

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NC3(CF)CC3)cc2n1-c1nnc(C(F)F)s1
InChIInChI=1S/C14H12F3N5O3S2/c15-6-14(3-4-14)21-27(24,25)7-1-2-8-9(5-7)22(12(23)18-8)13-20-19-11(26-13)10(16)17/h1-2,5,10,21H,3-4,6H2,(H,18,23)
InChIKeyBWZDVUPFWFUUJH-UHFFFAOYSA-N
MW419.41 g/mol
LogP1.89
Rot. Bonds6

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide (PubChem CID 121431673) has the molecular formula C14H12F3N5O3S2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide
PubChem CID121431673
Molecular FormulaC14H12F3N5O3S2
Molecular Weight419.41 g/mol
Exact Mass419.03
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NC3(CF)CC3)cc2n1-c1nnc(C(F)F)s1
InChIInChI=1S/C14H12F3N5O3S2/c15-6-14(3-4-14)21-27(24,25)7-1-2-8-9(5-7)22(12(23)18-8)13-20-19-11(26-13)10(16)17/h1-2,5,10,21H,3-4,6H2,(H,18,23)
InChIKeyBWZDVUPFWFUUJH-UHFFFAOYSA-N
XLogP1.89
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
CID 121415869
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
CID 121415730
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415878
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171461011
2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide
CID 178165136
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one
CID 146929164
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide
CID 169032036
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 170311319
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one
CID 159537159
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460869
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(2-methylpiperazin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460791
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460871

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide (CID 121431673) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)NC3(CF)CC3)cc2n1-c1nnc(C(F)F)s1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide?
The InChIKey is BWZDVUPFWFUUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O3S2/c15-6-14(3-4-14)21-27(24,25)7-1-2-8-9(5-7)22(12(23)18-8)13-20-19-11(26-13)10(16)17/h1-2,5,10,21H,3-4,6H2,(H,18,23).
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide has a molecular weight of 419.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 121431673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).