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

C16H26N2O4S — CID 3052664

IUPAC1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCC(C)C)cc1C
InChIInChI=1S/C16H26N2O4S/c1-5-6-9-17-16(19)18-23(20,21)15-8-7-14(10-13(15)4)22-11-12(2)3/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,17,18,19)
InChIKeyOVSFQUNAXBVOMS-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.82
Rot. Bonds8

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

1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea (PubChem CID 3052664) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea
PubChem CID3052664
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCC(C)C)cc1C
InChIInChI=1S/C16H26N2O4S/c1-5-6-9-17-16(19)18-23(20,21)15-8-7-14(10-13(15)4)22-11-12(2)3/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,17,18,19)
InChIKeyOVSFQUNAXBVOMS-UHFFFAOYSA-N
XLogP2.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.82
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-(2-methylpropoxy)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea (CID 3052664) is 1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(OCC(C)C)cc1C.
What is the InChIKey of 1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea?
The InChIKey is OVSFQUNAXBVOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-5-6-9-17-16(19)18-23(20,21)15-8-7-14(10-13(15)4)22-11-12(2)3/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea?
1-butyl-3-[2-methyl-4-(2-methylpropoxy)phenyl]sulfonylurea has a molecular weight of 342.46 g/mol, XLogP of 2.82, 8 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-(2-methylpropoxy)phenyl]sulfonylurea is sourced from PubChem (CID 3052664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).