3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide

C23H25ClN6O5S — CID 164615569

IUPAC3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCC(=O)NO)c2)ncc1Cl
InChIInChI=1S/C23H25ClN6O5S/c1-14(2)36(34,35)19-9-4-3-8-18(19)28-21-17(24)13-26-23(29-21)27-16-7-5-6-15(12-16)22(32)25-11-10-20(31)30-33/h3-9,12-14,33H,10-11H2,1-2H3,(H,25,32)(H,30,31)(H2,26,27,28,29)
InChIKeyISZOHLORTSECTI-UHFFFAOYSA-N
MW533.01 g/mol
LogP3.42
Rot. Bonds10

About 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide

3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide (PubChem CID 164615569) has the molecular formula C23H25ClN6O5S and a molecular weight of 533.01 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide
PubChem CID164615569
Molecular FormulaC23H25ClN6O5S
Molecular Weight533.01 g/mol
Exact Mass532.13
IUPAC Name3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCC(=O)NO)c2)ncc1Cl
InChIInChI=1S/C23H25ClN6O5S/c1-14(2)36(34,35)19-9-4-3-8-18(19)28-21-17(24)13-26-23(29-21)27-16-7-5-6-15(12-16)22(32)25-11-10-20(31)30-33/h3-9,12-14,33H,10-11H2,1-2H3,(H,25,32)(H,30,31)(H2,26,27,28,29)
InChIKeyISZOHLORTSECTI-UHFFFAOYSA-N
XLogP3.42
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.01
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide?
The IUPAC name of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide (CID 164615569) is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide.
What is the SMILES notation for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide?
The canonical SMILES for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCC(=O)NO)c2)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide?
The InChIKey is ISZOHLORTSECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O5S/c1-14(2)36(34,35)19-9-4-3-8-18(19)28-21-17(24)13-26-23(29-21)27-16-7-5-6-15(12-16)22(32)25-11-10-20(31)30-33/h3-9,12-14,33H,10-11H2,1-2H3,(H,25,32)(H,30,31)(H2,26,27,28,29).
What are the key properties of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide?
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide has a molecular weight of 533.01 g/mol, XLogP of 3.42, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[3-(hydroxyamino)-3-oxopropyl]benzamide is sourced from PubChem (CID 164615569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).