methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

C17H14ClN5O3S — CID 1265628

IUPACmethyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2Cl)cc1
InChIInChI=1S/C17H14ClN5O3S/c1-26-16(25)11-6-8-12(9-7-11)19-15(24)10-27-17-20-21-22-23(17)14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,24)
InChIKeyAIVKGKASLLNSDP-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.83
Rot. Bonds6

About methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1265628) has the molecular formula C17H14ClN5O3S and a molecular weight of 403.85 g/mol. Its IUPAC name is methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID1265628
Molecular FormulaC17H14ClN5O3S
Molecular Weight403.85 g/mol
Exact Mass403.05
IUPAC Namemethyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2Cl)cc1
InChIInChI=1S/C17H14ClN5O3S/c1-26-16(25)11-6-8-12(9-7-11)19-15(24)10-27-17-20-21-22-23(17)14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,24)
InChIKeyAIVKGKASLLNSDP-UHFFFAOYSA-N
XLogP2.83
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
4-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 16536135
N-(4-ethylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3671100
methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 33093690
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021355
N-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 8686229
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
N-(4-acetamidophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16537052
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-phenylacetamide
CID 2265468
N-(2-chlorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614104
methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
CID 705274

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 1265628) is methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is AIVKGKASLLNSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3S/c1-26-16(25)11-6-8-12(9-7-11)19-15(24)10-27-17-20-21-22-23(17)14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 403.85 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1265628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).