4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide

C17H13F2N5O3S — CID 2621231

IUPAC4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide
SMILESO=C(CSc1nnnn1-c1ccccc1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13F2N5O3S/c18-16(19)27-13-8-6-11(7-9-13)15(26)20-14(25)10-28-17-21-22-23-24(17)12-4-2-1-3-5-12/h1-9,16H,10H2,(H,20,25,26)
InChIKeyKKOAVSVTBVSZRH-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.31
Rot. Bonds7

About 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide

4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide (PubChem CID 2621231) has the molecular formula C17H13F2N5O3S and a molecular weight of 405.39 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide
PubChem CID2621231
Molecular FormulaC17H13F2N5O3S
Molecular Weight405.39 g/mol
Exact Mass405.07
IUPAC Name4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide
SMILESO=C(CSc1nnnn1-c1ccccc1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13F2N5O3S/c18-16(19)27-13-8-6-11(7-9-13)15(26)20-14(25)10-28-17-21-22-23-24(17)12-4-2-1-3-5-12/h1-9,16H,10H2,(H,20,25,26)
InChIKeyKKOAVSVTBVSZRH-UHFFFAOYSA-N
XLogP2.31
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide (CID 2621231) is 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide is O=C(CSc1nnnn1-c1ccccc1)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide?
The InChIKey is KKOAVSVTBVSZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3S/c18-16(19)27-13-8-6-11(7-9-13)15(26)20-14(25)10-28-17-21-22-23-24(17)12-4-2-1-3-5-12/h1-9,16H,10H2,(H,20,25,26).
What are the key properties of 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide?
4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide has a molecular weight of 405.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzamide is sourced from PubChem (CID 2621231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).