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

C16H11F4N5O3S — CID 18565787

IUPAC2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C16H11F4N5O3S/c17-11-6-5-9(7-12(11)18)25-14(22-23-24-25)8-21-15(26)10-3-1-2-4-13(10)29(27,28)16(19)20/h1-7,16H,8H2,(H,21,26)
InChIKeyWXKNDPUOOOEXSQ-UHFFFAOYSA-N
MW429.36 g/mol
LogP1.87
Rot. Bonds6

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

2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide (PubChem CID 18565787) has the molecular formula C16H11F4N5O3S and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide
PubChem CID18565787
Molecular FormulaC16H11F4N5O3S
Molecular Weight429.36 g/mol
Exact Mass429.05
IUPAC Name2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C16H11F4N5O3S/c17-11-6-5-9(7-12(11)18)25-14(22-23-24-25)8-21-15(26)10-3-1-2-4-13(10)29(27,28)16(19)20/h1-7,16H,8H2,(H,21,26)
InChIKeyWXKNDPUOOOEXSQ-UHFFFAOYSA-N
XLogP1.87
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 51.87
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-difluorophenyl)tetrazol-5-yl]methyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide (CID 18565787) is 2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide is O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide?
The InChIKey is WXKNDPUOOOEXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5O3S/c17-11-6-5-9(7-12(11)18)25-14(22-23-24-25)8-21-15(26)10-3-1-2-4-13(10)29(27,28)16(19)20/h1-7,16H,8H2,(H,21,26).
What are the key properties of 2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide?
2-(difluoromethylsulfonyl)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]benzamide has a molecular weight of 429.36 g/mol, XLogP of 1.87, 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-difluorophenyl)tetrazol-5-yl]methyl]benzamide is sourced from PubChem (CID 18565787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).