3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

C15H18F3N5O3S2 — CID 135215675

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C2NNC(C(F)F)S2)c2cc(S(=O)(=O)NC3(C)CC3)c(F)cc21
InChIInChI=1S/C15H18F3N5O3S2/c1-15(3-4-15)21-28(25,26)10-6-9-8(5-7(10)16)22(2)14(24)23(9)13-20-19-12(27-13)11(17)18/h5-6,11-13,19-21H,3-4H2,1-2H3
InChIKeyGVWYOMCDDAMPPA-UHFFFAOYSA-N
MW437.47 g/mol
LogP1.20
Rot. Bonds5

About 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 135215675) has the molecular formula C15H18F3N5O3S2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID135215675
Molecular FormulaC15H18F3N5O3S2
Molecular Weight437.47 g/mol
Exact Mass437.08
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C2NNC(C(F)F)S2)c2cc(S(=O)(=O)NC3(C)CC3)c(F)cc21
InChIInChI=1S/C15H18F3N5O3S2/c1-15(3-4-15)21-28(25,26)10-6-9-8(5-7(10)16)22(2)14(24)23(9)13-20-19-12(27-13)11(17)18/h5-6,11-13,19-21H,3-4H2,1-2H3
InChIKeyGVWYOMCDDAMPPA-UHFFFAOYSA-N
XLogP1.20
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (CID 135215675) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is Cn1c(=O)n(C2NNC(C(F)F)S2)c2cc(S(=O)(=O)NC3(C)CC3)c(F)cc21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is GVWYOMCDDAMPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O3S2/c1-15(3-4-15)21-28(25,26)10-6-9-8(5-7(10)16)22(2)14(24)23(9)13-20-19-12(27-13)11(17)18/h5-6,11-13,19-21H,3-4H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 437.47 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 135215675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).