3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide

C19H19ClN6O2S — CID 15956048

IUPAC3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(N)=O)cc2Cl)c(C)c1
InChIInChI=1S/C19H19ClN6O2S/c1-10-6-11(2)17(12(3)7-10)26-19(23-24-25-26)29-9-16(27)22-15-5-4-13(18(21)28)8-14(15)20/h4-8H,9H2,1-3H3,(H2,21,28)(H,22,27)
InChIKeyPGDJWBLSICRVNH-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.07
Rot. Bonds6

About 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide

3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide (PubChem CID 15956048) has the molecular formula C19H19ClN6O2S and a molecular weight of 430.92 g/mol. Its IUPAC name is 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
PubChem CID15956048
Molecular FormulaC19H19ClN6O2S
Molecular Weight430.92 g/mol
Exact Mass430.10
IUPAC Name3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(N)=O)cc2Cl)c(C)c1
InChIInChI=1S/C19H19ClN6O2S/c1-10-6-11(2)17(12(3)7-10)26-19(23-24-25-26)29-9-16(27)22-15-5-4-13(18(21)28)8-14(15)20/h4-8H,9H2,1-3H3,(H2,21,28)(H,22,27)
InChIKeyPGDJWBLSICRVNH-UHFFFAOYSA-N
XLogP3.07
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide (CID 15956048) is 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide is Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(N)=O)cc2Cl)c(C)c1.
What is the InChIKey of 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is PGDJWBLSICRVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2S/c1-10-6-11(2)17(12(3)7-10)26-19(23-24-25-26)29-9-16(27)22-15-5-4-13(18(21)28)8-14(15)20/h4-8H,9H2,1-3H3,(H2,21,28)(H,22,27).
What are the key properties of 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 430.92 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 15956048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).