benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate

C26H30N6O5S — CID 174367600

About benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate

benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate (PubChem CID 174367600) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
• PubChem CID: 174367600
• Molecular Formula: C26H30N6O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.20
• IUPAC Name: benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
• SMILES: CC(N)(CNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)cc1)C(=O)OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H30N6O5S/c1-26(27,24(34)37-38(35,36)22-6-3-2-4-7-22)18-30-23(33)19-8-10-21(11-9-19)32-16-12-20(13-17-32)31-25-28-14-5-15-29-25/h2-11,14-15,20H,12-13,16-18,27H2,1H3,(H,30,33)(H,28,29,31)
• InChIKey: XYBFUPFQHNKXAP-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 156.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?

The IUPAC name of benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate (CID 174367600) is benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate.

What is the SMILES notation for benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?

The canonical SMILES for benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate is CC(N)(CNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)cc1)C(=O)OS(=O)(=O)c1ccccc1.

What is the InChIKey of benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?

The InChIKey is XYBFUPFQHNKXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-26(27,24(34)37-38(35,36)22-6-3-2-4-7-22)18-30-23(33)19-8-10-21(11-9-19)32-16-12-20(13-17-32)31-25-28-14-5-15-29-25/h2-11,14-15,20H,12-13,16-18,27H2,1H3,(H,30,33)(H,28,29,31).

What are the key properties of benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?

benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate has a molecular weight of 538.63 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 174367600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).