N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C27H38N4O7S2 — CID 155378879

About N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 155378879) has the molecular formula C27H38N4O7S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• PubChem CID: 155378879
• Molecular Formula: C27H38N4O7S2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.22
• IUPAC Name: N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OCCCN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5c(c4)N(C)CCO5)CC3)C2)c1
• InChI: InChI=1S/C27H38N4O7S2/c1-28-39(32,33)23-6-3-5-22(17-23)36-15-4-11-29-21-19-27(38-20-21)9-12-31(13-10-27)40(34,35)24-7-8-26-25(18-24)30(2)14-16-37-26/h3,5-8,17-18,21,28-29H,4,9-16,19-20H2,1-2H3/t21-/m1/s1
• InChIKey: VMBUMQRLQLEPAQ-OAQYLSRUSA-N
• XLogP: 1.79
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The IUPAC name of N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 155378879) is N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

What is the SMILES notation for N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The canonical SMILES for N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is CNS(=O)(=O)c1cccc(OCCCN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5c(c4)N(C)CCO5)CC3)C2)c1.

What is the InChIKey of N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The InChIKey is VMBUMQRLQLEPAQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H38N4O7S2/c1-28-39(32,33)23-6-3-5-22(17-23)36-15-4-11-29-21-19-27(38-20-21)9-12-31(13-10-27)40(34,35)24-7-8-26-25(18-24)30(2)14-16-37-26/h3,5-8,17-18,21,28-29H,4,9-16,19-20H2,1-2H3/t21-/m1/s1.

What are the key properties of N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide has a molecular weight of 594.76 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 155378879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).