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

C18H30N2O4S — CID 3052666

IUPAC1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea
SMILESCCCCCCOc1ccc(S(=O)(=O)NC(=O)NCCCC)c(C)c1
InChIInChI=1S/C18H30N2O4S/c1-4-6-8-9-13-24-16-10-11-17(15(3)14-16)25(22,23)20-18(21)19-12-7-5-2/h10-11,14H,4-9,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyHRCIECNTBWVQHD-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.74
Rot. Bonds11

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

1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea (PubChem CID 3052666) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea
PubChem CID3052666
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea
SMILESCCCCCCOc1ccc(S(=O)(=O)NC(=O)NCCCC)c(C)c1
InChIInChI=1S/C18H30N2O4S/c1-4-6-8-9-13-24-16-10-11-17(15(3)14-16)25(22,23)20-18(21)19-12-7-5-2/h10-11,14H,4-9,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyHRCIECNTBWVQHD-UHFFFAOYSA-N
XLogP3.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.74
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-hexoxy-2-methylphenyl)sulfonylurea?
The IUPAC name of 1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea (CID 3052666) is 1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea is CCCCCCOc1ccc(S(=O)(=O)NC(=O)NCCCC)c(C)c1.
What is the InChIKey of 1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea?
The InChIKey is HRCIECNTBWVQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-4-6-8-9-13-24-16-10-11-17(15(3)14-16)25(22,23)20-18(21)19-12-7-5-2/h10-11,14H,4-9,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea?
1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea has a molecular weight of 370.52 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-hexoxy-2-methylphenyl)sulfonylurea is sourced from PubChem (CID 3052666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).