[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid

C28H38N4O10S2 — CID 138681581

About [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid

[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid (PubChem CID 138681581) has the molecular formula C28H38N4O10S2 and a molecular weight of 654.76 g/mol. Its IUPAC name is [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid
• PubChem CID: 138681581
• Molecular Formula: C28H38N4O10S2
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.20
• IUPAC Name: [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CN(C(=O)O)C2COC3(CCN(S(=O)(=O)c4ccc5c(c4)N(C)CCO5)CC3)C2)c1
• InChI: InChI=1S/C28H38N4O10S2/c1-29-43(36,37)23-5-3-4-22(14-23)41-19-21(33)17-32(27(34)35)20-16-28(42-18-20)8-10-31(11-9-28)44(38,39)24-6-7-26-25(15-24)30(2)12-13-40-26/h3-7,14-15,20-21,29,33H,8-13,16-19H2,1-2H3,(H,34,35)
• InChIKey: NBZYHIZLPFIAQM-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid?

The IUPAC name of [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid (CID 138681581) is [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid.

What is the SMILES notation for [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid?

The canonical SMILES for [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid is CNS(=O)(=O)c1cccc(OCC(O)CN(C(=O)O)C2COC3(CCN(S(=O)(=O)c4ccc5c(c4)N(C)CCO5)CC3)C2)c1.

What is the InChIKey of [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid?

The InChIKey is NBZYHIZLPFIAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O10S2/c1-29-43(36,37)23-5-3-4-22(14-23)41-19-21(33)17-32(27(34)35)20-16-28(42-18-20)8-10-31(11-9-28)44(38,39)24-6-7-26-25(15-24)30(2)12-13-40-26/h3-7,14-15,20-21,29,33H,8-13,16-19H2,1-2H3,(H,34,35).

What are the key properties of [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid?

[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid has a molecular weight of 654.76 g/mol, XLogP of 1.16, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid is sourced from PubChem (CID 138681581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).