N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide

C22H22N2O3S — CID 20827678

IUPACN-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc(C)nc2)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-5-9-19(10-6-14)28(26,27)24-21-12-16(3)15(2)11-20(21)22(25)18-8-7-17(4)23-13-18/h5-13,24H,1-4H3
InChIKeyVLIYQRURWWMUEI-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.35
Rot. Bonds5

About N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide

N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 20827678) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID20827678
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc(C)nc2)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-5-9-19(10-6-14)28(26,27)24-21-12-16(3)15(2)11-20(21)22(25)18-8-7-17(4)23-13-18/h5-13,24H,1-4H3
InChIKeyVLIYQRURWWMUEI-UHFFFAOYSA-N
XLogP4.35
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.35
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 N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide (CID 20827678) is N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc(C)nc2)cc1.
What is the InChIKey of N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is VLIYQRURWWMUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-5-9-19(10-6-14)28(26,27)24-21-12-16(3)15(2)11-20(21)22(25)18-8-7-17(4)23-13-18/h5-13,24H,1-4H3.
What are the key properties of N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide?
N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 394.50 g/mol, XLogP of 4.35, 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-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 20827678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).