4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C28H22ClN7O3S — CID 25124880

IUPAC4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H22ClN7O3S/c1-18-4-7-22(15-25(18)35-28-31-14-12-24(34-28)20-3-2-13-30-16-20)33-27(37)19-5-8-21(9-6-19)36-40(38,39)23-10-11-26(29)32-17-23/h2-17,36H,1H3,(H,33,37)(H,31,34,35)
InChIKeySPJYYHRCQGVTHT-UHFFFAOYSA-N
MW572.05 g/mol
LogP5.69
Rot. Bonds8

About 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 25124880) has the molecular formula C28H22ClN7O3S and a molecular weight of 572.05 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID25124880
Molecular FormulaC28H22ClN7O3S
Molecular Weight572.05 g/mol
Exact Mass571.12
IUPAC Name4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H22ClN7O3S/c1-18-4-7-22(15-25(18)35-28-31-14-12-24(34-28)20-3-2-13-30-16-20)33-27(37)19-5-8-21(9-6-19)36-40(38,39)23-10-11-26(29)32-17-23/h2-17,36H,1H3,(H,33,37)(H,31,34,35)
InChIKeySPJYYHRCQGVTHT-UHFFFAOYSA-N
XLogP5.69
TPSA138.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.05
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 25124880) is 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is SPJYYHRCQGVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O3S/c1-18-4-7-22(15-25(18)35-28-31-14-12-24(34-28)20-3-2-13-30-16-20)33-27(37)19-5-8-21(9-6-19)36-40(38,39)23-10-11-26(29)32-17-23/h2-17,36H,1H3,(H,33,37)(H,31,34,35).
What are the key properties of 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 572.05 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 25124880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).