[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate

C26H21N3O5S — CID 1303935

IUPAC[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)c1
InChIInChI=1S/C26H21N3O5S/c1-18-3-4-19(2)24(17-18)35(32,33)29(25(30)20-9-13-27-14-10-20)22-5-7-23(8-6-22)34-26(31)21-11-15-28-16-12-21/h3-17H,1-2H3
InChIKeyARPGZLMAHVCJEW-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.35
Rot. Bonds6

About [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate

[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate (PubChem CID 1303935) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
PubChem CID1303935
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)c1
InChIInChI=1S/C26H21N3O5S/c1-18-3-4-19(2)24(17-18)35(32,33)29(25(30)20-9-13-27-14-10-20)22-5-7-23(8-6-22)34-26(31)21-11-15-28-16-12-21/h3-17H,1-2H3
InChIKeyARPGZLMAHVCJEW-UHFFFAOYSA-N
XLogP4.35
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate
CID 23945506
[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
CID 60594547
2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid
CID 23994055
[4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate
CID 23853971
N-(2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
CID 22332379
pyridin-4-yl 4-methylbenzoate
CID 12624128
ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 992532
(2,4-dimethylphenyl) pyridine-4-carboxylate
CID 836824
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
CID 992538
pyridin-4-yl 3,4-dimethylbenzoate
CID 130399846
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
N-(4-methoxyphenyl)-4-methyl-N-thiophen-2-ylsulfonylbenzamide
CID 993466

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate (CID 1303935) is [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate is Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)c1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate?
The InChIKey is ARPGZLMAHVCJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-18-3-4-19(2)24(17-18)35(32,33)29(25(30)20-9-13-27-14-10-20)22-5-7-23(8-6-22)34-26(31)21-11-15-28-16-12-21/h3-17H,1-2H3.
What are the key properties of [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate?
[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate has a molecular weight of 487.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 1303935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).