N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide

C22H22N2O4S — CID 20827668

IUPACN-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-5-9-19(10-6-14)29(27,28)23-21-12-16(3)15(2)11-20(21)22(25)18-8-7-17(4)24(26)13-18/h5-13,23H,1-4H3
InChIKeyTWWKIFVKTNFKNF-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.59
Rot. Bonds5

About N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide

N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 20827668) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID20827668
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-5-9-19(10-6-14)29(27,28)23-21-12-16(3)15(2)11-20(21)22(25)18-8-7-17(4)24(26)13-18/h5-13,23H,1-4H3
InChIKeyTWWKIFVKTNFKNF-UHFFFAOYSA-N
XLogP3.59
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.59
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 N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide (CID 20827668) is N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1.
What is the InChIKey of N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is TWWKIFVKTNFKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-5-9-19(10-6-14)29(27,28)23-21-12-16(3)15(2)11-20(21)22(25)18-8-7-17(4)24(26)13-18/h5-13,23H,1-4H3.
What are the key properties of N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 20827668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).