3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide

C26H31ClN6O5S — CID 164617926

IUPAC3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCCCC(=O)NO)c2)ncc1Cl
InChIInChI=1S/C26H31ClN6O5S/c1-17(2)39(37,38)22-12-6-5-11-21(22)31-24-20(27)16-29-26(32-24)30-19-10-8-9-18(15-19)25(35)28-14-7-3-4-13-23(34)33-36/h5-6,8-12,15-17,36H,3-4,7,13-14H2,1-2H3,(H,28,35)(H,33,34)(H2,29,30,31,32)
InChIKeyGPPFVAHKDRKKLP-UHFFFAOYSA-N
MW575.09 g/mol
LogP4.59
Rot. Bonds13

About 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide

3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide (PubChem CID 164617926) has the molecular formula C26H31ClN6O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
PubChem CID164617926
Molecular FormulaC26H31ClN6O5S
Molecular Weight575.09 g/mol
Exact Mass574.18
IUPAC Name3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCCCC(=O)NO)c2)ncc1Cl
InChIInChI=1S/C26H31ClN6O5S/c1-17(2)39(37,38)22-12-6-5-11-21(22)31-24-20(27)16-29-26(32-24)30-19-10-8-9-18(15-19)25(35)28-14-7-3-4-13-23(34)33-36/h5-6,8-12,15-17,36H,3-4,7,13-14H2,1-2H3,(H,28,35)(H,33,34)(H2,29,30,31,32)
InChIKeyGPPFVAHKDRKKLP-UHFFFAOYSA-N
XLogP4.59
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.09
LogP ≤ 54.59
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 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The IUPAC name of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide (CID 164617926) is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide.
What is the SMILES notation for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The canonical SMILES for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCCCC(=O)NO)c2)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The InChIKey is GPPFVAHKDRKKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O5S/c1-17(2)39(37,38)22-12-6-5-11-21(22)31-24-20(27)16-29-26(32-24)30-19-10-8-9-18(15-19)25(35)28-14-7-3-4-13-23(34)33-36/h5-6,8-12,15-17,36H,3-4,7,13-14H2,1-2H3,(H,28,35)(H,33,34)(H2,29,30,31,32).
What are the key properties of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide has a molecular weight of 575.09 g/mol, XLogP of 4.59, 13 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-[6-(hydroxyamino)-6-oxohexyl]benzamide is sourced from PubChem (CID 164617926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).