1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea

C14H22N2O4S — CID 3052134

IUPAC1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCC)cc1C
InChIInChI=1S/C14H22N2O4S/c1-4-6-9-15-14(17)16-21(18,19)13-8-7-12(20-5-2)10-11(13)3/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,17)
InChIKeyNAWOIQZXICSQEA-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.18
Rot. Bonds7

About 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea

1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea (PubChem CID 3052134) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea
PubChem CID3052134
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCC)cc1C
InChIInChI=1S/C14H22N2O4S/c1-4-6-9-15-14(17)16-21(18,19)13-8-7-12(20-5-2)10-11(13)3/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,17)
InChIKeyNAWOIQZXICSQEA-UHFFFAOYSA-N
XLogP2.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea?
The IUPAC name of 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea (CID 3052134) is 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(OCC)cc1C.
What is the InChIKey of 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea?
The InChIKey is NAWOIQZXICSQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-6-9-15-14(17)16-21(18,19)13-8-7-12(20-5-2)10-11(13)3/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea?
1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea has a molecular weight of 314.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylurea is sourced from PubChem (CID 3052134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).