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

C27H38N2O4S — CID 91134665

IUPACethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1
InChIInChI=1S/C21H20N2O4S.3C2H6/c1-14-4-9-18(10-5-14)28(26,27)22-20-11-6-15(2)12-19(20)21(24)17-8-7-16(3)23(25)13-17;3*1-2/h4-13,22H,1-3H3;3*1-2H3
InChIKeySQKNSXKMIQHMGA-UHFFFAOYSA-N
MW486.68 g/mol
LogP6.36
Rot. Bonds5

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

ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 91134665) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID91134665
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Nameethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1
InChIInChI=1S/C21H20N2O4S.3C2H6/c1-14-4-9-18(10-5-14)28(26,27)22-20-11-6-15(2)12-19(20)21(24)17-8-7-16(3)23(25)13-17;3*1-2/h4-13,22H,1-3H3;3*1-2H3
InChIKeySQKNSXKMIQHMGA-UHFFFAOYSA-N
XLogP6.36
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 56.36
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

Vercirnon
CID 10343454
2,2'-Pyridylisatogen tosylate
CID 124333
2-Amino-5-(pyridin-4-yl)-3-(4-sulfamoylphenyl)benzamide
CID 16047968
4-[(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 992049
N-Benzyl-N-pyridin-3-ylmethyl-2-(toluene-4-sulfonylamino)-benzamide
CID 9826037
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)benzenesulfonamide
CID 53310399
2-amino-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylbenzamide
CID 69643651
4-[methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 1289912
N-(4-Ethyl-phenyl)-4-[(pyridin-3-ylmethyl)-sulfamoyl]-benzamide
CID 24761977
N-(2,4-Dimethyl-phenyl)-4-[(pyridin-3-ylmethyl)-sulfamoyl]-benzamide
CID 24761987

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide (CID 91134665) is ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide is CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1.
What is the InChIKey of ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is SQKNSXKMIQHMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S.3C2H6/c1-14-4-9-18(10-5-14)28(26,27)22-20-11-6-15(2)12-19(20)21(24)17-8-7-16(3)23(25)13-17;3*1-2/h4-13,22H,1-3H3;3*1-2H3.
What are the key properties of ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 486.68 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 91134665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).