4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H31N3O5S — CID 133159382

About 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159382) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133159382
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCCc1ccccc1)C1CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2O1
• InChI: InChI=1S/C29H31N3O5S/c33-28(30-18-15-22-9-3-1-4-10-22)27-21-32(25-13-7-8-14-26(25)37-27)29(34)23-16-19-31(20-17-23)38(35,36)24-11-5-2-6-12-24/h1-14,23,27H,15-21H2,(H,30,33)
• InChIKey: NETFFHXBGJIVAW-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159382) is 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCc1ccccc1)C1CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2O1.

What is the InChIKey of 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is NETFFHXBGJIVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c33-28(30-18-15-22-9-3-1-4-10-22)27-21-32(25-13-7-8-14-26(25)37-27)29(34)23-16-19-31(20-17-23)38(35,36)24-11-5-2-6-12-24/h1-14,23,27H,15-21H2,(H,30,33).

What are the key properties of 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).