2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide

C20H18N4O5S — CID 22304531

IUPAC2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1)NCc1cccnc1
InChIInChI=1S/C20H18N4O5S/c25-20(23-13-15-5-4-10-21-12-15)14-22-18-9-8-16(24(26)27)11-19(18)30(28,29)17-6-2-1-3-7-17/h1-12,22H,13-14H2,(H,23,25)
InChIKeyRFICZCIZMSOUKH-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.55
Rot. Bonds8

About 2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide

2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 22304531) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID22304531
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1)NCc1cccnc1
InChIInChI=1S/C20H18N4O5S/c25-20(23-13-15-5-4-10-21-12-15)14-22-18-9-8-16(24(26)27)11-19(18)30(28,29)17-6-2-1-3-7-17/h1-12,22H,13-14H2,(H,23,25)
InChIKeyRFICZCIZMSOUKH-UHFFFAOYSA-N
XLogP2.55
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide (CID 22304531) is 2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide is O=C(CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1)NCc1cccnc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is RFICZCIZMSOUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-20(23-13-15-5-4-10-21-12-15)14-22-18-9-8-16(24(26)27)11-19(18)30(28,29)17-6-2-1-3-7-17/h1-12,22H,13-14H2,(H,23,25).
What are the key properties of 2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide?
2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 426.45 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 22304531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).