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

C26H34N2O4S — CID 91285415

IUPACN-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane
SMILESCC.CC.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2c(C)ccc[n+]2[O-])cc1
InChIInChI=1S/C22H22N2O4S.2C2H6/c1-14-7-9-18(10-8-14)29(27,28)23-20-13-17(4)16(3)12-19(20)22(25)21-15(2)6-5-11-24(21)26;2*1-2/h5-13,23H,1-4H3;2*1-2H3
InChIKeyHGKYTTMLFDOOEM-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.64
Rot. Bonds5

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

N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane (PubChem CID 91285415) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane.

Molecular Properties

Compound NameN-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane
PubChem CID91285415
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC NameN-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane
SMILESCC.CC.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2c(C)ccc[n+]2[O-])cc1
InChIInChI=1S/C22H22N2O4S.2C2H6/c1-14-7-9-18(10-8-14)29(27,28)23-20-13-17(4)16(3)12-19(20)22(25)21-15(2)6-5-11-24(21)26;2*1-2/h5-13,23H,1-4H3;2*1-2H3
InChIKeyHGKYTTMLFDOOEM-UHFFFAOYSA-N
XLogP5.64
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.64
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

2,2'-Pyridylisatogen tosylate
CID 124333
2-Amino-5-(pyridin-4-yl)-3-(4-sulfamoylphenyl)benzamide
CID 16047968
N-(5-oxo-3-phenyl-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)methanesulfonamide
CID 15981007
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide
CID 53310397
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethenesulfonamide
CID 53310398
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide
CID 53310399
N-{4-[({2-[(5-Fluoropyridin-2-yl)carbonyl]phenyl}amino)sulfonyl]phenyl}acetamide
CID 24895184
N-(4-{[2-(Pyridine-2-carbonyl)phenyl]sulfamoyl}phenyl)acetamide
CID 24895354
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide
CID 53309968
4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide
CID 10098884
4-tert-Butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)-phenyl]-benzenesulfonamide
CID 10319478
4-tert-butyl-N-[4-chloro-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
CID 20827691

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane?
The IUPAC name of N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane (CID 91285415) is N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane.
What is the SMILES notation for N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane?
The canonical SMILES for N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane is CC.CC.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2c(C)ccc[n+]2[O-])cc1.
What is the InChIKey of N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane?
The InChIKey is HGKYTTMLFDOOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S.2C2H6/c1-14-7-9-18(10-8-14)29(27,28)23-20-13-17(4)16(3)12-19(20)22(25)21-15(2)6-5-11-24(21)26;2*1-2/h5-13,23H,1-4H3;2*1-2H3.
What are the key properties of N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane?
N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane has a molecular weight of 470.64 g/mol, XLogP of 5.64, 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-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane is sourced from PubChem (CID 91285415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).