ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide

C27H38N2O3S — CID 91270250

IUPACethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ncccc2C)cc1
InChIInChI=1S/C21H20N2O3S.3C2H6/c1-14-6-9-17(10-7-14)27(25,26)23-19-11-8-15(2)13-18(19)21(24)20-16(3)5-4-12-22-20;3*1-2/h4-13,23H,1-3H3;3*1-2H3
InChIKeyKUYJRHCGMJSSIR-UHFFFAOYSA-N
MW470.68 g/mol
LogP7.12
Rot. Bonds5

About ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide

ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide (PubChem CID 91270250) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide
PubChem CID91270250
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC Nameethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ncccc2C)cc1
InChIInChI=1S/C21H20N2O3S.3C2H6/c1-14-6-9-17(10-7-14)27(25,26)23-19-11-8-15(2)13-18(19)21(24)20-16(3)5-4-12-22-20;3*1-2/h4-13,23H,1-3H3;3*1-2H3
InChIKeyKUYJRHCGMJSSIR-UHFFFAOYSA-N
XLogP7.12
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', '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
Tubulin inhibitor 11
CID 139369407
N,N-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide
CID 16304783
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-(4-(N-mesitylsulfamoyl)phenyl)picolinamide
CID 45111050
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
2-amino-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylbenzamide
CID 69643651

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide (CID 91270250) is ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide is CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ncccc2C)cc1.
What is the InChIKey of ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is KUYJRHCGMJSSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S.3C2H6/c1-14-6-9-17(10-7-14)27(25,26)23-19-11-8-15(2)13-18(19)21(24)20-16(3)5-4-12-22-20;3*1-2/h4-13,23H,1-3H3;3*1-2H3.
What are the key properties of ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide?
ethane;4-methyl-N-[4-methyl-2-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 470.68 g/mol, XLogP of 7.12, 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-(3-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 91270250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).