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

C28H29N3O5S — CID 125048255

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

(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125048255) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is (2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125048255
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: (2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1
• InChI: InChI=1S/C28H29N3O5S/c32-27(29-18-21-10-3-1-4-11-21)26-20-31(24-15-7-8-16-25(24)36-26)28(33)22-12-9-17-30(19-22)37(34,35)23-13-5-2-6-14-23/h1-8,10-11,13-16,22,26H,9,12,17-20H2,(H,29,32)/t22-,26-/m0/s1
• InChIKey: JQDOUEPXQPJMRW-NVQXNPDNSA-N
• XLogP: 3.20
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125048255) is (2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1.

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

The InChIKey is JQDOUEPXQPJMRW-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H29N3O5S/c32-27(29-18-21-10-3-1-4-11-21)26-20-31(24-15-7-8-16-25(24)36-26)28(33)22-12-9-17-30(19-22)37(34,35)23-13-5-2-6-14-23/h1-8,10-11,13-16,22,26H,9,12,17-20H2,(H,29,32)/t22-,26-/m0/s1.

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

(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125048255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).