1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea

C15H24N2O4S — CID 3052135

IUPAC1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCCC)cc1C
InChIInChI=1S/C15H24N2O4S/c1-4-6-9-16-15(18)17-22(19,20)14-8-7-13(11-12(14)3)21-10-5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H2,16,17,18)
InChIKeyJELFHINFBSRZSK-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.57
Rot. Bonds8

About 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea

1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea (PubChem CID 3052135) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea
PubChem CID3052135
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCCC)cc1C
InChIInChI=1S/C15H24N2O4S/c1-4-6-9-16-15(18)17-22(19,20)14-8-7-13(11-12(14)3)21-10-5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H2,16,17,18)
InChIKeyJELFHINFBSRZSK-UHFFFAOYSA-N
XLogP2.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.57
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-propoxyphenyl)sulfonylurea?
The IUPAC name of 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea (CID 3052135) is 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(OCCC)cc1C.
What is the InChIKey of 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea?
The InChIKey is JELFHINFBSRZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-4-6-9-16-15(18)17-22(19,20)14-8-7-13(11-12(14)3)21-10-5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea?
1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylurea has a molecular weight of 328.43 g/mol, XLogP of 2.57, 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-propoxyphenyl)sulfonylurea is sourced from PubChem (CID 3052135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).