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

C21H19N7O3S — CID 5275024

IUPAC2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCN(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C21H19N7O3S/c1-26(2)17-11-12-18(15-8-4-3-7-14(15)17)27-21(23-24-25-27)32-13-20(29)22-16-9-5-6-10-19(16)28(30)31/h3-12H,13H2,1-2H3,(H,22,29)
InChIKeyFCXRMWPHQMPXKU-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.52
Rot. Bonds7

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

2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275024) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275024
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCN(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C21H19N7O3S/c1-26(2)17-11-12-18(15-8-4-3-7-14(15)17)27-21(23-24-25-27)32-13-20(29)22-16-9-5-6-10-19(16)28(30)31/h3-12H,13H2,1-2H3,(H,22,29)
InChIKeyFCXRMWPHQMPXKU-UHFFFAOYSA-N
XLogP3.52
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275024) is 2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is CN(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of 2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is FCXRMWPHQMPXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-26(2)17-11-12-18(15-8-4-3-7-14(15)17)27-21(23-24-25-27)32-13-20(29)22-16-9-5-6-10-19(16)28(30)31/h3-12H,13H2,1-2H3,(H,22,29).
What are the key properties of 2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 449.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).