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

C16H14N6O4S — CID 2982401

IUPAC2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N6O4S/c1-26-12-8-6-11(7-9-12)21-16(18-19-20-21)27-10-15(23)17-13-4-2-3-5-14(13)22(24)25/h2-9H,10H2,1H3,(H,17,23)
InChIKeyASVLJRNTGVLTRX-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.31
Rot. Bonds7

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

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 2982401) has the molecular formula C16H14N6O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID2982401
Molecular FormulaC16H14N6O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N6O4S/c1-26-12-8-6-11(7-9-12)21-16(18-19-20-21)27-10-15(23)17-13-4-2-3-5-14(13)22(24)25/h2-9H,10H2,1H3,(H,17,23)
InChIKeyASVLJRNTGVLTRX-UHFFFAOYSA-N
XLogP2.31
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.31
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-(4-methyl-2-nitrophenyl)acetamide
CID 18874148
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 40518450
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4680043
N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275050
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4283988
2-[1-(2-bromo-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275067
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1455235
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4238077
N-[4-(dimethylsulfamoyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3340473

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 2982401) is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is ASVLJRNTGVLTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4S/c1-26-12-8-6-11(7-9-12)21-16(18-19-20-21)27-10-15(23)17-13-4-2-3-5-14(13)22(24)25/h2-9H,10H2,1H3,(H,17,23).
What are the key properties of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 386.39 g/mol, XLogP of 2.31, 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-(2-nitrophenyl)acetamide is sourced from PubChem (CID 2982401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).