2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

C17H16N6O4S — CID 18874148

IUPAC2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O4S/c1-11-3-8-14(15(9-11)23(25)26)18-16(24)10-28-17-19-20-21-22(17)12-4-6-13(27-2)7-5-12/h3-9H,10H2,1-2H3,(H,18,24)
InChIKeyHMNDBLVDECVRKC-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.62
Rot. Bonds7

About 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 18874148) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID18874148
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O4S/c1-11-3-8-14(15(9-11)23(25)26)18-16(24)10-28-17-19-20-21-22(17)12-4-6-13(27-2)7-5-12/h3-9H,10H2,1-2H3,(H,18,24)
InChIKeyHMNDBLVDECVRKC-UHFFFAOYSA-N
XLogP2.62
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 2982401
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 55432169
2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275050
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1175605
N-(2,4-dimethoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648829
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8805938
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46639292
methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175411
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 1175592
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (CID 18874148) is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is HMNDBLVDECVRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-11-3-8-14(15(9-11)23(25)26)18-16(24)10-28-17-19-20-21-22(17)12-4-6-13(27-2)7-5-12/h3-9H,10H2,1-2H3,(H,18,24).
What are the key properties of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 400.42 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 18874148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).