N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C27H23ClN4O7S — CID 126568131

About N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 126568131) has the molecular formula C27H23ClN4O7S and a molecular weight of 583.02 g/mol. Its IUPAC name is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 126568131
• Molecular Formula: C27H23ClN4O7S
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.10
• IUPAC Name: N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
• SMILES: O=C1Nc2ccc(Cl)cc2C2(CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)C2)O1
• InChI: InChI=1S/C27H23ClN4O7S/c28-17-6-8-20-19(13-17)27(39-26(35)29-20)10-11-32(15-27)24(33)22(12-16-4-2-1-3-5-16)31-40(36,37)18-7-9-23-21(14-18)30-25(34)38-23/h1-9,13-14,22,31H,10-12,15H2,(H,29,35)(H,30,34)/t22-,27?/m0/s1
• InChIKey: PKTNZPKKFODSOT-YMQLSTQVSA-N
• XLogP: 3.35
• TPSA: 150.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

The IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 126568131) is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

What is the SMILES notation for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

The canonical SMILES for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is O=C1Nc2ccc(Cl)cc2C2(CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)C2)O1.

What is the InChIKey of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

The InChIKey is PKTNZPKKFODSOT-YMQLSTQVSA-N. The full InChI is InChI=1S/C27H23ClN4O7S/c28-17-6-8-20-19(13-17)27(39-26(35)29-20)10-11-32(15-27)24(33)22(12-16-4-2-1-3-5-16)31-40(36,37)18-7-9-23-21(14-18)30-25(34)38-23/h1-9,13-14,22,31H,10-12,15H2,(H,29,35)(H,30,34)/t22-,27?/m0/s1.

What are the key properties of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 583.02 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 126568131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).