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

C25H29ClN6O5S — CID 164626151

IUPAC4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCC(=O)NO)cc2)ncc1Cl
InChIInChI=1S/C25H29ClN6O5S/c1-16(2)38(36,37)21-8-4-3-7-20(21)30-23-19(26)15-28-25(31-23)29-18-12-10-17(11-13-18)24(34)27-14-6-5-9-22(33)32-35/h3-4,7-8,10-13,15-16,35H,5-6,9,14H2,1-2H3,(H,27,34)(H,32,33)(H2,28,29,30,31)
InChIKeySDMFSKKGMRESNZ-UHFFFAOYSA-N
MW561.06 g/mol
LogP4.20
Rot. Bonds12

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

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide (PubChem CID 164626151) has the molecular formula C25H29ClN6O5S and a molecular weight of 561.06 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
PubChem CID164626151
Molecular FormulaC25H29ClN6O5S
Molecular Weight561.06 g/mol
Exact Mass560.16
IUPAC Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCC(=O)NO)cc2)ncc1Cl
InChIInChI=1S/C25H29ClN6O5S/c1-16(2)38(36,37)21-8-4-3-7-20(21)30-23-19(26)15-28-25(31-23)29-18-12-10-17(11-13-18)24(34)27-14-6-5-9-22(33)32-35/h3-4,7-8,10-13,15-16,35H,5-6,9,14H2,1-2H3,(H,27,34)(H,32,33)(H2,28,29,30,31)
InChIKeySDMFSKKGMRESNZ-UHFFFAOYSA-N
XLogP4.20
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.06
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
The IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide (CID 164626151) is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCC(=O)NO)cc2)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
The InChIKey is SDMFSKKGMRESNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O5S/c1-16(2)38(36,37)21-8-4-3-7-20(21)30-23-19(26)15-28-25(31-23)29-18-12-10-17(11-13-18)24(34)27-14-6-5-9-22(33)32-35/h3-4,7-8,10-13,15-16,35H,5-6,9,14H2,1-2H3,(H,27,34)(H,32,33)(H2,28,29,30,31).
What are the key properties of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide has a molecular weight of 561.06 g/mol, XLogP of 4.20, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide is sourced from PubChem (CID 164626151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).