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

C19H21N7O3S — CID 5275063

IUPAC2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCCN(CC)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N7O3S/c1-3-24(4-2)14-9-11-15(12-10-14)25-19(21-22-23-25)30-13-18(27)20-16-7-5-6-8-17(16)26(28)29/h5-12H,3-4,13H2,1-2H3,(H,20,27)
InChIKeyOGIVTJHMJOOLAY-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.15
Rot. Bonds9

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

2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275063) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275063
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCCN(CC)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N7O3S/c1-3-24(4-2)14-9-11-15(12-10-14)25-19(21-22-23-25)30-13-18(27)20-16-7-5-6-8-17(16)26(28)29/h5-12H,3-4,13H2,1-2H3,(H,20,27)
InChIKeyOGIVTJHMJOOLAY-UHFFFAOYSA-N
XLogP3.15
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4893291
2-(1-mesityl-1H-tetrazol-5-ylthio)-N-(2-nitrophenyl)acetamide
CID 5275061
N-(4-Acetylamino-phenyl)-2-[1-(4-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075034
2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 4105778
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4898224
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-(2,6-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275064
2-[1-(2-chloro-5-fluoro-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956707
N-(4-Acetylamino-phenyl)-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1132644
N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2876978
N-(4-Acetylamino-phenyl)-2-[1-(2-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1078051

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275063) is 2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is CCN(CC)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is OGIVTJHMJOOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-3-24(4-2)14-9-11-15(12-10-14)25-19(21-22-23-25)30-13-18(27)20-16-7-5-6-8-17(16)26(28)29/h5-12H,3-4,13H2,1-2H3,(H,20,27).
What are the key properties of 2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 427.49 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).