1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C33H45N5O9S — CID 174860058

IUPAC1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCOCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1.Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2
InChIInChI=1S/C18H26O2.C15H19N5O7S/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3;1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h5-8,13,16H,9-12H2,1-4H3;4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)
InChIKeyODEMROIPBNCRBQ-UHFFFAOYSA-N
MW687.82 g/mol
LogP4.67
Rot. Bonds13

About 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 174860058) has the molecular formula C33H45N5O9S and a molecular weight of 687.82 g/mol. Its IUPAC name is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID174860058
Molecular FormulaC33H45N5O9S
Molecular Weight687.82 g/mol
Exact Mass687.29
IUPAC Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCOCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1.Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2
InChIInChI=1S/C18H26O2.C15H19N5O7S/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3;1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h5-8,13,16H,9-12H2,1-4H3;4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)
InChIKeyODEMROIPBNCRBQ-UHFFFAOYSA-N
XLogP4.67
TPSA169.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.82
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 174860058) is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1.Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2.
What is the InChIKey of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is ODEMROIPBNCRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2.C15H19N5O7S/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3;1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h5-8,13,16H,9-12H2,1-4H3;4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21).
What are the key properties of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 687.82 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea;1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 174860058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).