2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide

C18H17F2N5O3S — CID 16799170

IUPAC2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccccc2S(=O)(=O)C(F)F)cc1C
InChIInChI=1S/C18H17F2N5O3S/c1-11-7-8-13(9-12(11)2)25-16(22-23-24-25)10-21-17(26)14-5-3-4-6-15(14)29(27,28)18(19)20/h3-9,18H,10H2,1-2H3,(H,21,26)
InChIKeyLHHKLEHRGFZSEW-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.21
Rot. Bonds6

About 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide

2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide (PubChem CID 16799170) has the molecular formula C18H17F2N5O3S and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide
PubChem CID16799170
Molecular FormulaC18H17F2N5O3S
Molecular Weight421.43 g/mol
Exact Mass421.10
IUPAC Name2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccccc2S(=O)(=O)C(F)F)cc1C
InChIInChI=1S/C18H17F2N5O3S/c1-11-7-8-13(9-12(11)2)25-16(22-23-24-25)10-21-17(26)14-5-3-4-6-15(14)29(27,28)18(19)20/h3-9,18H,10H2,1-2H3,(H,21,26)
InChIKeyLHHKLEHRGFZSEW-UHFFFAOYSA-N
XLogP2.21
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide (CID 16799170) is 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide is Cc1ccc(-n2nnnc2CNC(=O)c2ccccc2S(=O)(=O)C(F)F)cc1C.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide?
The InChIKey is LHHKLEHRGFZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3S/c1-11-7-8-13(9-12(11)2)25-16(22-23-24-25)10-21-17(26)14-5-3-4-6-15(14)29(27,28)18(19)20/h3-9,18H,10H2,1-2H3,(H,21,26).
What are the key properties of 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide?
2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide has a molecular weight of 421.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]benzamide is sourced from PubChem (CID 16799170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).