4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide

C20H20ClN5O3S — CID 155525575

IUPAC4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(N)=O)cc2)ncc1Cl
InChIInChI=1S/C20H20ClN5O3S/c1-12(2)30(28,29)17-6-4-3-5-16(17)25-19-15(21)11-23-20(26-19)24-14-9-7-13(8-10-14)18(22)27/h3-12H,1-2H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyWPQDSVFBNKWEFE-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.90
Rot. Bonds7

About 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 155525575) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID155525575
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(N)=O)cc2)ncc1Cl
InChIInChI=1S/C20H20ClN5O3S/c1-12(2)30(28,29)17-6-4-3-5-16(17)25-19-15(21)11-23-20(26-19)24-14-9-7-13(8-10-14)18(22)27/h3-12H,1-2H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyWPQDSVFBNKWEFE-UHFFFAOYSA-N
XLogP3.90
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide (CID 155525575) is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(N)=O)cc2)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is WPQDSVFBNKWEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-12(2)30(28,29)17-6-4-3-5-16(17)25-19-15(21)11-23-20(26-19)24-14-9-7-13(8-10-14)18(22)27/h3-12H,1-2H3,(H2,22,27)(H2,23,24,25,26).
What are the key properties of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide?
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 445.93 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 155525575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).