4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide

C22H18N6O2S — CID 1017548

IUPAC4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C22H18N6O2S/c23-21(30)16-10-12-17(13-11-16)28-22(25-26-27-28)31-14-20(29)24-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13H,14H2,(H2,23,30)(H,24,29)
InChIKeyBLBLINAGUFDRHL-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.16
Rot. Bonds7

About 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide

4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide (PubChem CID 1017548) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
PubChem CID1017548
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C22H18N6O2S/c23-21(30)16-10-12-17(13-11-16)28-22(25-26-27-28)31-14-20(29)24-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13H,14H2,(H2,23,30)(H,24,29)
InChIKeyBLBLINAGUFDRHL-UHFFFAOYSA-N
XLogP3.16
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide?
The IUPAC name of 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide (CID 1017548) is 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide is NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide?
The InChIKey is BLBLINAGUFDRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c23-21(30)16-10-12-17(13-11-16)28-22(25-26-27-28)31-14-20(29)24-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13H,14H2,(H2,23,30)(H,24,29).
What are the key properties of 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide?
4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide has a molecular weight of 430.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide is sourced from PubChem (CID 1017548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).