1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea

C20H26N2O5S — CID 3119506

IUPAC1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea
SMILESCCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H26N2O5S/c1-3-5-14-27-18-8-6-16(7-9-18)15-21-20(23)22-28(24,25)19-12-10-17(11-13-19)26-4-2/h6-13H,3-5,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyZEXLZGFWCFEOHC-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.45
Rot. Bonds10

About 1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea

1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea (PubChem CID 3119506) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea
PubChem CID3119506
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea
SMILESCCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H26N2O5S/c1-3-5-14-27-18-8-6-16(7-9-18)15-21-20(23)22-28(24,25)19-12-10-17(11-13-19)26-4-2/h6-13H,3-5,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyZEXLZGFWCFEOHC-UHFFFAOYSA-N
XLogP3.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.45
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-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea (CID 3119506) is 1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea is CCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea?
The InChIKey is ZEXLZGFWCFEOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-3-5-14-27-18-8-6-16(7-9-18)15-21-20(23)22-28(24,25)19-12-10-17(11-13-19)26-4-2/h6-13H,3-5,14-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea?
1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea has a molecular weight of 406.50 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea is sourced from PubChem (CID 3119506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).