N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide

C29H34N6O5S — CID 123702901

About N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide

N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide (PubChem CID 123702901) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide.

Molecular Properties

• Compound Name: N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide
• PubChem CID: 123702901
• Molecular Formula: C29H34N6O5S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.23
• IUPAC Name: N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide
• SMILES: COc1ccccc1S(=O)(=O)N(Nc1nccc(-c2ccc(OC3CCOCC3)c(C#N)c2)n1)C1CCN(C)CC1
• InChI: InChI=1S/C29H34N6O5S/c1-34-15-10-23(11-16-34)35(41(36,37)28-6-4-3-5-27(28)38-2)33-29-31-14-9-25(32-29)21-7-8-26(22(19-21)20-30)40-24-12-17-39-18-13-24/h3-9,14,19,23-24H,10-13,15-18H2,1-2H3,(H,31,32,33)
• InChIKey: VRHWGDQHGRNJJJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 129.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide?

The IUPAC name of N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide (CID 123702901) is N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide.

What is the SMILES notation for N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide?

The canonical SMILES for N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide is COc1ccccc1S(=O)(=O)N(Nc1nccc(-c2ccc(OC3CCOCC3)c(C#N)c2)n1)C1CCN(C)CC1.

What is the InChIKey of N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide?

The InChIKey is VRHWGDQHGRNJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-34-15-10-23(11-16-34)35(41(36,37)28-6-4-3-5-27(28)38-2)33-29-31-14-9-25(32-29)21-7-8-26(22(19-21)20-30)40-24-12-17-39-18-13-24/h3-9,14,19,23-24H,10-13,15-18H2,1-2H3,(H,31,32,33).

What are the key properties of N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide?

N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide has a molecular weight of 578.70 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide is sourced from PubChem (CID 123702901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).