1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea

C17H28N2O4S — CID 3052665

IUPAC1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCCC(C)C)cc1C
InChIInChI=1S/C17H28N2O4S/c1-5-6-10-18-17(20)19-24(21,22)16-8-7-15(12-14(16)4)23-11-9-13(2)3/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyYKDVGSWARIHFEM-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.21
Rot. Bonds9

About 1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea

1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea (PubChem CID 3052665) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea
PubChem CID3052665
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCCC(C)C)cc1C
InChIInChI=1S/C17H28N2O4S/c1-5-6-10-18-17(20)19-24(21,22)16-8-7-15(12-14(16)4)23-11-9-13(2)3/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyYKDVGSWARIHFEM-UHFFFAOYSA-N
XLogP3.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.21
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-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea (CID 3052665) is 1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(OCCC(C)C)cc1C.
What is the InChIKey of 1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea?
The InChIKey is YKDVGSWARIHFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-5-6-10-18-17(20)19-24(21,22)16-8-7-15(12-14(16)4)23-11-9-13(2)3/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea?
1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea has a molecular weight of 356.49 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-methyl-4-(3-methylbutoxy)phenyl]sulfonylurea is sourced from PubChem (CID 3052665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).