4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C27H33ClN6O5S — CID 164617258

IUPAC4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)ncc1Cl
InChIInChI=1S/C27H33ClN6O5S/c1-18(2)40(38,39)23-10-7-6-9-22(23)32-25-21(28)17-30-27(33-25)31-20-14-12-19(13-15-20)26(36)29-16-8-4-3-5-11-24(35)34-37/h6-7,9-10,12-15,17-18,37H,3-5,8,11,16H2,1-2H3,(H,29,36)(H,34,35)(H2,30,31,32,33)
InChIKeyRBYNLDMNBXNZMS-UHFFFAOYSA-N
MW589.12 g/mol
LogP4.99
Rot. Bonds14

About 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 164617258) has the molecular formula C27H33ClN6O5S and a molecular weight of 589.12 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID164617258
Molecular FormulaC27H33ClN6O5S
Molecular Weight589.12 g/mol
Exact Mass588.19
IUPAC Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)ncc1Cl
InChIInChI=1S/C27H33ClN6O5S/c1-18(2)40(38,39)23-10-7-6-9-22(23)32-25-21(28)17-30-27(33-25)31-20-14-12-19(13-15-20)26(36)29-16-8-4-3-5-11-24(35)34-37/h6-7,9-10,12-15,17-18,37H,3-5,8,11,16H2,1-2H3,(H,29,36)(H,34,35)(H2,30,31,32,33)
InChIKeyRBYNLDMNBXNZMS-UHFFFAOYSA-N
XLogP4.99
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.12
LogP ≤ 54.99
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-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 164617258) is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is RBYNLDMNBXNZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O5S/c1-18(2)40(38,39)23-10-7-6-9-22(23)32-25-21(28)17-30-27(33-25)31-20-14-12-19(13-15-20)26(36)29-16-8-4-3-5-11-24(35)34-37/h6-7,9-10,12-15,17-18,37H,3-5,8,11,16H2,1-2H3,(H,29,36)(H,34,35)(H2,30,31,32,33).
What are the key properties of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 589.12 g/mol, XLogP of 4.99, 14 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-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 164617258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).