2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide

C18H13ClN6O3S — CID 32787695

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
SMILESCN1C(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C18H13ClN6O3S/c1-24-16(27)13-7-4-11(8-14(13)17(24)28)20-15(26)9-29-18-21-22-23-25(18)12-5-2-10(19)3-6-12/h2-8H,9H2,1H3,(H,20,26)
InChIKeyZKHBSQFMAQDEEE-UHFFFAOYSA-N
MW428.86 g/mol
LogP2.27
Rot. Bonds5

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (PubChem CID 32787695) has the molecular formula C18H13ClN6O3S and a molecular weight of 428.86 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
PubChem CID32787695
Molecular FormulaC18H13ClN6O3S
Molecular Weight428.86 g/mol
Exact Mass428.05
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
SMILESCN1C(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C18H13ClN6O3S/c1-24-16(27)13-7-4-11(8-14(13)17(24)28)20-15(26)9-29-18-21-22-23-25(18)12-5-2-10(19)3-6-12/h2-8H,9H2,1H3,(H,20,26)
InChIKeyZKHBSQFMAQDEEE-UHFFFAOYSA-N
XLogP2.27
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
N-(3-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4575267
N-(3-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1328619
N-(4-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4814769
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4265931
N-(3,5-dichlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2616039
N-(3-chloro-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2595811
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 3971930
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2596083
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 1348349
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 27159868
N-(5-chloro-2-hydroxyphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 3663323

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (CID 32787695) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is CN1C(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
The InChIKey is ZKHBSQFMAQDEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O3S/c1-24-16(27)13-7-4-11(8-14(13)17(24)28)20-15(26)9-29-18-21-22-23-25(18)12-5-2-10(19)3-6-12/h2-8H,9H2,1H3,(H,20,26).
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide has a molecular weight of 428.86 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is sourced from PubChem (CID 32787695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).