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

C22H22N2O4S — CID 20827676

IUPACN-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc[n+]([O-])c2C)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-7-9-18(10-8-14)29(27,28)23-21-13-16(3)15(2)12-20(21)22(25)19-6-5-11-24(26)17(19)4/h5-13,23H,1-4H3
InChIKeyGKOPOTJDFWVGGX-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.59
Rot. Bonds5

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

N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 20827676) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID20827676
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc[n+]([O-])c2C)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-7-9-18(10-8-14)29(27,28)23-21-13-16(3)15(2)12-20(21)22(25)19-6-5-11-24(26)17(19)4/h5-13,23H,1-4H3
InChIKeyGKOPOTJDFWVGGX-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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Related Compounds

N-[4,5-dimethyl-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827669
N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827675
4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide
CID 123915325
4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 59788740
N-[4-bromo-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide
CID 90931768
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
N-[2-(2-fluorobenzoyl)-4-iodophenyl]-4-methylbenzenesulfonamide
CID 91408660
N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide
CID 163623874
2-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 169370457
methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372761

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide (CID 20827676) is N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc[n+]([O-])c2C)cc1.
What is the InChIKey of N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is GKOPOTJDFWVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-7-9-18(10-8-14)29(27,28)23-21-13-16(3)15(2)12-20(21)22(25)19-6-5-11-24(26)17(19)4/h5-13,23H,1-4H3.
What are the key properties of N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
N-[4,5-dimethyl-2-(2-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-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 20827676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).