4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide

C20H18N2O4S — CID 59788620

IUPAC4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C20H18N2O4S/c1-14-6-9-16(10-7-14)27(25,26)21-18-11-8-15(2)13-17(18)20(23)19-5-3-4-12-22(19)24/h3-13,21H,1-2H3
InChIKeyXNWKCGXJXAAPDI-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.97
Rot. Bonds5

About 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide

4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide (PubChem CID 59788620) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
PubChem CID59788620
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C20H18N2O4S/c1-14-6-9-16(10-7-14)27(25,26)21-18-11-8-15(2)13-17(18)20(23)19-5-3-4-12-22(19)24/h3-13,21H,1-2H3
InChIKeyXNWKCGXJXAAPDI-UHFFFAOYSA-N
XLogP2.97
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide (CID 59788620) is 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc[n+]2[O-])cc1.
What is the InChIKey of 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is XNWKCGXJXAAPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-14-6-9-16(10-7-14)27(25,26)21-18-11-8-15(2)13-17(18)20(23)19-5-3-4-12-22(19)24/h3-13,21H,1-2H3.
What are the key properties of 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 382.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 59788620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).