4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide

C18H14N4O5S — CID 4596338

IUPAC4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14N4O5S/c23-18(20-15-3-2-10-19-12-15)13-6-8-14(9-7-13)21-28(26,27)17-5-1-4-16(11-17)22(24)25/h1-12,21H,(H,20,23)
InChIKeyUGEKMTLKVCBITK-UHFFFAOYSA-N
MW398.40 g/mol
LogP3.04
Rot. Bonds6

About 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide

4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide (PubChem CID 4596338) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide
PubChem CID4596338
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14N4O5S/c23-18(20-15-3-2-10-19-12-15)13-6-8-14(9-7-13)21-28(26,27)17-5-1-4-16(11-17)22(24)25/h1-12,21H,(H,20,23)
InChIKeyUGEKMTLKVCBITK-UHFFFAOYSA-N
XLogP3.04
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide (CID 4596338) is 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide?
The InChIKey is UGEKMTLKVCBITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c23-18(20-15-3-2-10-19-12-15)13-6-8-14(9-7-13)21-28(26,27)17-5-1-4-16(11-17)22(24)25/h1-12,21H,(H,20,23).
What are the key properties of 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide?
4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide has a molecular weight of 398.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 4596338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).