3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide

C27H36N4O9S2 — CID 138681717

About 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 138681717) has the molecular formula C27H36N4O9S2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 138681717
• Molecular Formula: C27H36N4O9S2
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.19
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)C2)c1
• InChI: InChI=1S/C27H36N4O9S2/c1-30(2)41(34,35)22-5-3-4-21(12-22)38-17-20(32)15-28-19-14-27(40-16-19)8-10-31(11-9-27)42(36,37)23-6-7-25-24(13-23)29-26(33)18-39-25/h3-7,12-13,19-20,28,32H,8-11,14-18H2,1-2H3,(H,29,33)/t19?,20-/m0/s1
• InChIKey: SVGHDMLFTCEUSY-ANYOKISRSA-N
• XLogP: 0.61
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide (CID 138681717) is 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide?

The InChIKey is SVGHDMLFTCEUSY-ANYOKISRSA-N. The full InChI is InChI=1S/C27H36N4O9S2/c1-30(2)41(34,35)22-5-3-4-21(12-22)38-17-20(32)15-28-19-14-27(40-16-19)8-10-31(11-9-27)42(36,37)23-6-7-25-24(13-23)29-26(33)18-39-25/h3-7,12-13,19-20,28,32H,8-11,14-18H2,1-2H3,(H,29,33)/t19?,20-/m0/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 624.74 g/mol, XLogP of 0.61, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[8-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 138681717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).