N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide

C15H18F2N4O3S — CID 167881135

IUPACN-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide
SMILESCn1nnc(CNS(=O)(=O)c2cccc3c2OC(C)(C)C3)c1C(F)F
InChIInChI=1S/C15H18F2N4O3S/c1-15(2)7-9-5-4-6-11(13(9)24-15)25(22,23)18-8-10-12(14(16)17)21(3)20-19-10/h4-6,14,18H,7-8H2,1-3H3
InChIKeyFOBCZCLAQFGFBP-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.94
Rot. Bonds5

About N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide

N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide (PubChem CID 167881135) has the molecular formula C15H18F2N4O3S and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide
PubChem CID167881135
Molecular FormulaC15H18F2N4O3S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC NameN-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide
SMILESCn1nnc(CNS(=O)(=O)c2cccc3c2OC(C)(C)C3)c1C(F)F
InChIInChI=1S/C15H18F2N4O3S/c1-15(2)7-9-5-4-6-11(13(9)24-15)25(22,23)18-8-10-12(14(16)17)21(3)20-19-10/h4-6,14,18H,7-8H2,1-3H3
InChIKeyFOBCZCLAQFGFBP-UHFFFAOYSA-N
XLogP1.94
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide?
The IUPAC name of N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide (CID 167881135) is N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide?
The canonical SMILES for N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide is Cn1nnc(CNS(=O)(=O)c2cccc3c2OC(C)(C)C3)c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide?
The InChIKey is FOBCZCLAQFGFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3S/c1-15(2)7-9-5-4-6-11(13(9)24-15)25(22,23)18-8-10-12(14(16)17)21(3)20-19-10/h4-6,14,18H,7-8H2,1-3H3.
What are the key properties of N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide?
N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide has a molecular weight of 372.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 167881135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).