4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide

C16H13FN6O2S — CID 1071310

IUPAC4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FN6O2S/c17-11-3-5-12(6-4-11)19-14(24)9-26-16-20-21-22-23(16)13-7-1-10(2-8-13)15(18)25/h1-8H,9H2,(H2,18,25)(H,19,24)
InChIKeyHJXQJEJLSVMWKN-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.63
Rot. Bonds6

About 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide

4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide (PubChem CID 1071310) has the molecular formula C16H13FN6O2S and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
PubChem CID1071310
Molecular FormulaC16H13FN6O2S
Molecular Weight372.39 g/mol
Exact Mass372.08
IUPAC Name4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FN6O2S/c17-11-3-5-12(6-4-11)19-14(24)9-26-16-20-21-22-23(16)13-7-1-10(2-8-13)15(18)25/h1-8H,9H2,(H2,18,25)(H,19,24)
InChIKeyHJXQJEJLSVMWKN-UHFFFAOYSA-N
XLogP1.63
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The IUPAC name of 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide (CID 1071310) is 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide is NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The InChIKey is HJXQJEJLSVMWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O2S/c17-11-3-5-12(6-4-11)19-14(24)9-26-16-20-21-22-23(16)13-7-1-10(2-8-13)15(18)25/h1-8H,9H2,(H2,18,25)(H,19,24).
What are the key properties of 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide has a molecular weight of 372.39 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide is sourced from PubChem (CID 1071310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).