zinc 1-butyl-3-(4-methylphenyl)sulfonylurea

C12H18N2O3SZn+2 — CID 54606239

IUPACzinc 1-butyl-3-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.[Zn+2]
InChIInChI=1S/C12H18N2O3S.Zn/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+2
InChIKeyORLOHSBQLIWGNM-UHFFFAOYSA-N
MW335.74 g/mol
LogP1.78
Rot. Bonds5

About zinc 1-butyl-3-(4-methylphenyl)sulfonylurea

zinc 1-butyl-3-(4-methylphenyl)sulfonylurea (PubChem CID 54606239) has the molecular formula C12H18N2O3SZn+2 and a molecular weight of 335.74 g/mol. Its IUPAC name is zinc 1-butyl-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Namezinc 1-butyl-3-(4-methylphenyl)sulfonylurea
PubChem CID54606239
Molecular FormulaC12H18N2O3SZn+2
Molecular Weight335.74 g/mol
Exact Mass334.03
IUPAC Namezinc 1-butyl-3-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.[Zn+2]
InChIInChI=1S/C12H18N2O3S.Zn/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+2
InChIKeyORLOHSBQLIWGNM-UHFFFAOYSA-N
XLogP1.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine
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1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
CID 102138486
1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea
CID 116645809
1-(4-methylphenyl)sulfonyl-3-(4-phenylpent-4-enyl)urea
CID 59052048
1-(4-aminophenyl)sulfonyl-3-propylurea
CID 71447062
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819

Frequently Asked Questions

What is the IUPAC name of zinc 1-butyl-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of zinc 1-butyl-3-(4-methylphenyl)sulfonylurea (CID 54606239) is zinc 1-butyl-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for zinc 1-butyl-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for zinc 1-butyl-3-(4-methylphenyl)sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.[Zn+2].
What is the InChIKey of zinc 1-butyl-3-(4-methylphenyl)sulfonylurea?
The InChIKey is ORLOHSBQLIWGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S.Zn/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+2.
What are the key properties of zinc 1-butyl-3-(4-methylphenyl)sulfonylurea?
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea has a molecular weight of 335.74 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 1-butyl-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 54606239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).