1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea

C20H23N3O4S — CID 71740185

IUPAC1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(C)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-4-5-12-22-20(24)23-28(25,26)19-13-16(14-21)8-11-18(19)27-17-9-6-15(2)7-10-17/h6-11,13H,3-5,12H2,1-2H3,(H2,22,23,24)
InChIKeyAMTRTEPEPPVGBR-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.84
Rot. Bonds8

About 1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea

1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea (PubChem CID 71740185) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea
PubChem CID71740185
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(C)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-4-5-12-22-20(24)23-28(25,26)19-13-16(14-21)8-11-18(19)27-17-9-6-15(2)7-10-17/h6-11,13H,3-5,12H2,1-2H3,(H2,22,23,24)
InChIKeyAMTRTEPEPPVGBR-UHFFFAOYSA-N
XLogP3.84
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea (CID 71740185) is 1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(C)cc1.
What is the InChIKey of 1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea?
The InChIKey is AMTRTEPEPPVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-4-5-12-22-20(24)23-28(25,26)19-13-16(14-21)8-11-18(19)27-17-9-6-15(2)7-10-17/h6-11,13H,3-5,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea?
1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea has a molecular weight of 401.49 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 71740185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).