1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione

C20H28N2O6S — CID 157454422

IUPAC1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(CCOCCCCS(=O)(=O)c2cccc(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C20H28N2O6S/c23-19-8-9-22(20(24)21-19)10-12-27-11-1-2-13-29(25,26)18-5-3-4-17(14-18)28-15-16-6-7-16/h3-5,14,16H,1-2,6-13,15H2,(H,21,23,24)
InChIKeyNMRJDHHMFDZIHO-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.99
Rot. Bonds12

About 1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione

1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione (PubChem CID 157454422) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione
PubChem CID157454422
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(CCOCCCCS(=O)(=O)c2cccc(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C20H28N2O6S/c23-19-8-9-22(20(24)21-19)10-12-27-11-1-2-13-29(25,26)18-5-3-4-17(14-18)28-15-16-6-7-16/h3-5,14,16H,1-2,6-13,15H2,(H,21,23,24)
InChIKeyNMRJDHHMFDZIHO-UHFFFAOYSA-N
XLogP1.99
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione (CID 157454422) is 1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione is O=C1CCN(CCOCCCCS(=O)(=O)c2cccc(OCC3CC3)c2)C(=O)N1.
What is the InChIKey of 1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione?
The InChIKey is NMRJDHHMFDZIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c23-19-8-9-22(20(24)21-19)10-12-27-11-1-2-13-29(25,26)18-5-3-4-17(14-18)28-15-16-6-7-16/h3-5,14,16H,1-2,6-13,15H2,(H,21,23,24).
What are the key properties of 1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione?
1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione has a molecular weight of 424.52 g/mol, XLogP of 1.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 157454422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).