N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide

C16H13ClN6O3S — CID 11524258

IUPACN-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN6O3S/c1-10-6-7-13(14(8-10)23(25)26)22-16(19-20-21-22)27-9-15(24)18-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,24)
InChIKeyDFJCVVPURIQCJP-UHFFFAOYSA-N
MW404.84 g/mol
LogP3.26
Rot. Bonds6

About N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide

N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 11524258) has the molecular formula C16H13ClN6O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID11524258
Molecular FormulaC16H13ClN6O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC NameN-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN6O3S/c1-10-6-7-13(14(8-10)23(25)26)22-16(19-20-21-22)27-9-15(24)18-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,24)
InChIKeyDFJCVVPURIQCJP-UHFFFAOYSA-N
XLogP3.26
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
CID 5275183
N-(2-chlorophenyl)-2-(1-mesityl-1H-tetrazol-5-ylthio)acetamide
CID 2810449
2-(1-mesityl-1H-tetrazol-5-ylthio)-N-(2-nitrophenyl)acetamide
CID 5275061
2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275035
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275042
2-[1-(2,3-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275043
2-[1-(3-chloro-2-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275044
2-[1-(2,6-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275064
N-(4-chloro-2-nitro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11568218
N-(2-chloro-4-nitro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11654944
2-[1-(2,5-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956705
2-[1-(5-chloro-2-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956706

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide (CID 11524258) is N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is DFJCVVPURIQCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3S/c1-10-6-7-13(14(8-10)23(25)26)22-16(19-20-21-22)27-9-15(24)18-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,24).
What are the key properties of N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 404.84 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitrophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 11524258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).