4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide

C21H20N2O3S — CID 59788770

IUPAC4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccc(C)nc2)cc1
InChIInChI=1S/C21H20N2O3S/c1-14-4-9-18(10-5-14)27(25,26)23-20-11-6-15(2)12-19(20)21(24)17-8-7-16(3)22-13-17/h4-13,23H,1-3H3
InChIKeyTVMBQLBODBGSNQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.04
Rot. Bonds5

About 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide

4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 59788770) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID59788770
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccc(C)nc2)cc1
InChIInChI=1S/C21H20N2O3S/c1-14-4-9-18(10-5-14)27(25,26)23-20-11-6-15(2)12-19(20)21(24)17-8-7-16(3)22-13-17/h4-13,23H,1-3H3
InChIKeyTVMBQLBODBGSNQ-UHFFFAOYSA-N
XLogP4.04
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide (CID 59788770) is 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccc(C)nc2)cc1.
What is the InChIKey of 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is TVMBQLBODBGSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14-4-9-18(10-5-14)27(25,26)23-20-11-6-15(2)12-19(20)21(24)17-8-7-16(3)22-13-17/h4-13,23H,1-3H3.
What are the key properties of 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 380.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-methyl-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 59788770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).