N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide

C13H13N3O5S — CID 110730468

IUPACN-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide
SMILESCn1cccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C13H13N3O5S/c1-15-7-3-4-10(13(15)17)9-14-22(20,21)12-6-2-5-11(8-12)16(18)19/h2-8,14H,9H2,1H3
InChIKeyUDRNXQQJEOQALP-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.77
Rot. Bonds5

About N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide

N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 110730468) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID110730468
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC NameN-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide
SMILESCn1cccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C13H13N3O5S/c1-15-7-3-4-10(13(15)17)9-14-22(20,21)12-6-2-5-11(8-12)16(18)19/h2-8,14H,9H2,1H3
InChIKeyUDRNXQQJEOQALP-UHFFFAOYSA-N
XLogP0.77
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
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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Related Compounds

N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110730433
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779880
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110738037
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110324856
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide (CID 110730468) is N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide is Cn1cccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is UDRNXQQJEOQALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-15-7-3-4-10(13(15)17)9-14-22(20,21)12-6-2-5-11(8-12)16(18)19/h2-8,14H,9H2,1H3.
What are the key properties of N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide?
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 323.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110730468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).