1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea

C16H19N5O6S — CID 13321801

IUPAC1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
SMILESC/C=C/COc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1
InChIInChI=1S/C16H19N5O6S/c1-4-5-10-27-11-8-6-7-9-12(11)28(23,24)21-14(22)17-13-18-15(25-2)20-16(19-13)26-3/h4-9H,10H2,1-3H3,(H2,17,18,19,20,21,22)/b5-4+
InChIKeyYKHNAWWMJUREDH-SNAWJCMRSA-N
MW409.42 g/mol
LogP1.35
Rot. Bonds8

About 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea

1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea (PubChem CID 13321801) has the molecular formula C16H19N5O6S and a molecular weight of 409.42 g/mol. Its IUPAC name is 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
PubChem CID13321801
Molecular FormulaC16H19N5O6S
Molecular Weight409.42 g/mol
Exact Mass409.11
IUPAC Name1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
SMILESC/C=C/COc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1
InChIInChI=1S/C16H19N5O6S/c1-4-5-10-27-11-8-6-7-9-12(11)28(23,24)21-14(22)17-13-18-15(25-2)20-16(19-13)26-3/h4-9H,10H2,1-3H3,(H2,17,18,19,20,21,22)/b5-4+
InChIKeyYKHNAWWMJUREDH-SNAWJCMRSA-N
XLogP1.35
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea (CID 13321801) is 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea is C/C=C/COc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1.
What is the InChIKey of 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The InChIKey is YKHNAWWMJUREDH-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H19N5O6S/c1-4-5-10-27-11-8-6-7-9-12(11)28(23,24)21-14(22)17-13-18-15(25-2)20-16(19-13)26-3/h4-9H,10H2,1-3H3,(H2,17,18,19,20,21,22)/b5-4+.
What are the key properties of 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea has a molecular weight of 409.42 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 13321801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).