2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide

C21H21N7O4S — CID 170760809

About 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide

2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide (PubChem CID 170760809) has the molecular formula C21H21N7O4S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
• PubChem CID: 170760809
• Molecular Formula: C21H21N7O4S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.14
• IUPAC Name: 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
• SMILES: Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(CC(=O)N2CCCC2)cc1
• InChI: InChI=1S/C21H21N7O4S/c1-26-21(23-24-25-26)33-18-9-8-16(28(31)32)13-17(18)20(30)22-15-6-4-14(5-7-15)12-19(29)27-10-2-3-11-27/h4-9,13H,2-3,10-12H2,1H3,(H,22,30)
• InChIKey: BHUVJWHGRQATFF-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide?

The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide (CID 170760809) is 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide.

What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide?

The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide is Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(CC(=O)N2CCCC2)cc1.

What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide?

The InChIKey is BHUVJWHGRQATFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4S/c1-26-21(23-24-25-26)33-18-9-8-16(28(31)32)13-17(18)20(30)22-15-6-4-14(5-7-15)12-19(29)27-10-2-3-11-27/h4-9,13H,2-3,10-12H2,1H3,(H,22,30).

What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide?

2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide has a molecular weight of 467.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide is sourced from PubChem (CID 170760809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).