2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C24H20ClFN6O3S — CID 132576333

IUPAC2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)ncc1Cl
InChIInChI=1S/C24H20ClFN6O3S/c1-27-23(33)19-4-2-3-5-21(19)30-22-20(25)14-28-24(31-22)29-16-8-10-17(11-9-16)32-36(34,35)18-12-6-15(26)7-13-18/h2-14,32H,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyQXIRVJFUKJZTII-UHFFFAOYSA-N
MW526.98 g/mol
LogP4.92
Rot. Bonds8

About 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 132576333) has the molecular formula C24H20ClFN6O3S and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID132576333
Molecular FormulaC24H20ClFN6O3S
Molecular Weight526.98 g/mol
Exact Mass526.10
IUPAC Name2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)ncc1Cl
InChIInChI=1S/C24H20ClFN6O3S/c1-27-23(33)19-4-2-3-5-21(19)30-22-20(25)14-28-24(31-22)29-16-8-10-17(11-9-16)32-36(34,35)18-12-6-15(26)7-13-18/h2-14,32H,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyQXIRVJFUKJZTII-UHFFFAOYSA-N
XLogP4.92
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 132576333) is 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is QXIRVJFUKJZTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O3S/c1-27-23(33)19-4-2-3-5-21(19)30-22-20(25)14-28-24(31-22)29-16-8-10-17(11-9-16)32-36(34,35)18-12-6-15(26)7-13-18/h2-14,32H,1H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 526.98 g/mol, XLogP of 4.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 132576333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).