4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide

C21H17ClN2O5S — CID 10003615

IUPAC4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1
InChIInChI=1S/C21H17ClN2O5S/c1-13-3-4-16(12-24(13)27)21(26)19-11-17(22)7-10-20(19)23-30(28,29)18-8-5-15(6-9-18)14(2)25/h3-12,23H,1-2H3
InChIKeySFQJLENSSRDSSZ-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.52
Rot. Bonds6

About 4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide

4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10003615) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is 4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID10003615
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Name4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1
InChIInChI=1S/C21H17ClN2O5S/c1-13-3-4-16(12-24(13)27)21(26)19-11-17(22)7-10-20(19)23-30(28,29)18-8-5-15(6-9-18)14(2)25/h3-12,23H,1-2H3
InChIKeySFQJLENSSRDSSZ-UHFFFAOYSA-N
XLogP3.52
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide (CID 10003615) is 4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1.
What is the InChIKey of 4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is SFQJLENSSRDSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-13-3-4-16(12-24(13)27)21(26)19-11-17(22)7-10-20(19)23-30(28,29)18-8-5-15(6-9-18)14(2)25/h3-12,23H,1-2H3.
What are the key properties of 4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 444.90 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10003615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).