2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide

C21H23N3O4S2 — CID 2938236

IUPAC2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)Nc3ccncc3)c(C)cc2C)cc1
InChIInChI=1S/C21H23N3O4S2/c1-15-5-7-19(8-6-15)30(27,28)24(4)20-14-21(17(3)13-16(20)2)29(25,26)23-18-9-11-22-12-10-18/h5-14H,1-4H3,(H,22,23)
InChIKeyJUXUSTVASYATQN-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.63
Rot. Bonds6

About 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide

2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide (PubChem CID 2938236) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide
PubChem CID2938236
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)Nc3ccncc3)c(C)cc2C)cc1
InChIInChI=1S/C21H23N3O4S2/c1-15-5-7-19(8-6-15)30(27,28)24(4)20-14-21(17(3)13-16(20)2)29(25,26)23-18-9-11-22-12-10-18/h5-14H,1-4H3,(H,22,23)
InChIKeyJUXUSTVASYATQN-UHFFFAOYSA-N
XLogP3.63
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide?
The IUPAC name of 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide (CID 2938236) is 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide?
The canonical SMILES for 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)Nc3ccncc3)c(C)cc2C)cc1.
What is the InChIKey of 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide?
The InChIKey is JUXUSTVASYATQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-15-5-7-19(8-6-15)30(27,28)24(4)20-14-21(17(3)13-16(20)2)29(25,26)23-18-9-11-22-12-10-18/h5-14H,1-4H3,(H,22,23).
What are the key properties of 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide?
2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide has a molecular weight of 445.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylbenzenesulfonamide is sourced from PubChem (CID 2938236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).