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

C13H20N2O4S — CID 3052133

IUPAC1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OC)cc1C
InChIInChI=1S/C13H20N2O4S/c1-4-5-8-14-13(16)15-20(17,18)12-7-6-11(19-3)9-10(12)2/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16)
InChIKeyVFXVOOGUJWDVFV-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.79
Rot. Bonds6

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

1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea (PubChem CID 3052133) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea
PubChem CID3052133
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OC)cc1C
InChIInChI=1S/C13H20N2O4S/c1-4-5-8-14-13(16)15-20(17,18)12-7-6-11(19-3)9-10(12)2/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16)
InChIKeyVFXVOOGUJWDVFV-UHFFFAOYSA-N
XLogP1.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.79
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-methoxy-2-methylphenyl)sulfonylurea?
The IUPAC name of 1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea (CID 3052133) is 1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(OC)cc1C.
What is the InChIKey of 1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea?
The InChIKey is VFXVOOGUJWDVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-5-8-14-13(16)15-20(17,18)12-7-6-11(19-3)9-10(12)2/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea?
1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea has a molecular weight of 300.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-methoxy-2-methylphenyl)sulfonylurea is sourced from PubChem (CID 3052133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).