1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea

C17H28N6O5S — CID 145147031

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 145147031) has the molecular formula C17H28N6O5S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 145147031
• Molecular Formula: C17H28N6O5S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.18
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCNS(C)(=O)=O)NC(NC(=O)Nc2ccc3c(c2)OCCO3)N1
• InChI: InChI=1S/C17H28N6O5S/c1-11-9-15(18-5-6-19-29(2,25)26)22-16(20-11)23-17(24)21-12-3-4-13-14(10-12)28-8-7-27-13/h3-4,10-11,15-16,18-20,22H,5-9H2,1-2H3,(H2,21,23,24)
• InChIKey: RXLGPBVVEKKJSN-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 141.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 145147031) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCNS(C)(=O)=O)NC(NC(=O)Nc2ccc3c(c2)OCCO3)N1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is RXLGPBVVEKKJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5S/c1-11-9-15(18-5-6-19-29(2,25)26)22-16(20-11)23-17(24)21-12-3-4-13-14(10-12)28-8-7-27-13/h3-4,10-11,15-16,18-20,22H,5-9H2,1-2H3,(H2,21,23,24).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 428.52 g/mol, XLogP of -0.70, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 145147031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).