N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide

C13H12N4O5S — CID 3040388

IUPACN-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)c1cnccc1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5S/c1-9(18)16-23(21,22)13-8-14-6-5-12(13)15-10-3-2-4-11(7-10)17(19)20/h2-8H,1H3,(H,14,15)(H,16,18)
InChIKeyFAIKUCCWKIVFBZ-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.56
Rot. Bonds5

About N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide

N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide (PubChem CID 3040388) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide.

Molecular Properties

Compound NameN-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide
PubChem CID3040388
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC NameN-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)c1cnccc1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5S/c1-9(18)16-23(21,22)13-8-14-6-5-12(13)15-10-3-2-4-11(7-10)17(19)20/h2-8H,1H3,(H,14,15)(H,16,18)
InChIKeyFAIKUCCWKIVFBZ-UHFFFAOYSA-N
XLogP1.56
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.56
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 N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide?
The IUPAC name of N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide (CID 3040388) is N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide.
What is the SMILES notation for N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide?
The canonical SMILES for N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide is CC(=O)NS(=O)(=O)c1cnccc1Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide?
The InChIKey is FAIKUCCWKIVFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-9(18)16-23(21,22)13-8-14-6-5-12(13)15-10-3-2-4-11(7-10)17(19)20/h2-8H,1H3,(H,14,15)(H,16,18).
What are the key properties of N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide?
N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide has a molecular weight of 336.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-nitroanilino)-3-pyridinyl]sulfonyl]acetamide is sourced from PubChem (CID 3040388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).