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

C21H20N2O4S — CID 59788633

IUPAC4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cc[n+]([O-])cc2C)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-4-7-17(8-5-14)28(26,27)22-20-9-6-15(2)12-19(20)21(24)18-10-11-23(25)13-16(18)3/h4-13,22H,1-3H3
InChIKeyYHWLKLRGBYROJN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.28
Rot. Bonds5

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

4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 59788633) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
PubChem CID59788633
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cc[n+]([O-])cc2C)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-4-7-17(8-5-14)28(26,27)22-20-9-6-15(2)12-19(20)21(24)18-10-11-23(25)13-16(18)3/h4-13,22H,1-3H3
InChIKeyYHWLKLRGBYROJN-UHFFFAOYSA-N
XLogP3.28
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.28
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-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide (CID 59788633) is 4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cc[n+]([O-])cc2C)cc1.
What is the InChIKey of 4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is YHWLKLRGBYROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14-4-7-17(8-5-14)28(26,27)22-20-9-6-15(2)12-19(20)21(24)18-10-11-23(25)13-16(18)3/h4-13,22H,1-3H3.
What are the key properties of 4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 3.28, 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-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 59788633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).