4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide

C18H15N3O6S — CID 55767744

IUPAC4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide
SMILESO=c1ccccn1Cc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O6S/c22-17-9-8-15(11-16(17)21(24)25)28(26,27)19-14-6-4-13(5-7-14)12-20-10-2-1-3-18(20)23/h1-11,19,22H,12H2
InChIKeyLLELRSLEZCWSLZ-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.31
Rot. Bonds6

About 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide

4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide (PubChem CID 55767744) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide
PubChem CID55767744
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide
SMILESO=c1ccccn1Cc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O6S/c22-17-9-8-15(11-16(17)21(24)25)28(26,27)19-14-6-4-13(5-7-14)12-20-10-2-1-3-18(20)23/h1-11,19,22H,12H2
InChIKeyLLELRSLEZCWSLZ-UHFFFAOYSA-N
XLogP2.31
TPSA131.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.31
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 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide (CID 55767744) is 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide is O=c1ccccn1Cc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide?
The InChIKey is LLELRSLEZCWSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c22-17-9-8-15(11-16(17)21(24)25)28(26,27)19-14-6-4-13(5-7-14)12-20-10-2-1-3-18(20)23/h1-11,19,22H,12H2.
What are the key properties of 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide?
4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide has a molecular weight of 401.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 55767744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).