N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H17ClN6O3S — CID 11654944

IUPACN-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C18H17ClN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-15-5-4-13(25(27)28)8-14(15)19/h4-8H,9H2,1-3H3,(H,20,26)
InChIKeyOMFUESMBFNGLKS-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.88
Rot. Bonds6

About N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 11654944) has the molecular formula C18H17ClN6O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID11654944
Molecular FormulaC18H17ClN6O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C18H17ClN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-15-5-4-13(25(27)28)8-14(15)19/h4-8H,9H2,1-3H3,(H,20,26)
InChIKeyOMFUESMBFNGLKS-UHFFFAOYSA-N
XLogP3.88
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 11654944) is N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is OMFUESMBFNGLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-15-5-4-13(25(27)28)8-14(15)19/h4-8H,9H2,1-3H3,(H,20,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 432.89 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 11654944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).