1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea

C18H22N2O5S — CID 1319149

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea
SMILESCOc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-13-4-7-15(8-5-13)26(22,23)20-18(21)19-11-10-14-6-9-16(24-2)17(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyJAIKZWMGNPIKII-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.24
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 1319149) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID1319149
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea
SMILESCOc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-13-4-7-15(8-5-13)26(22,23)20-18(21)19-11-10-14-6-9-16(24-2)17(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyJAIKZWMGNPIKII-UHFFFAOYSA-N
XLogP2.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(3,4-Dimethoxyphenyl)ethyl)benzenesulfonamide
CID 748770
N-(2-(3,4-Dimethoxyphenyl)ethyl)urea
CID 95288
N,N'-di(3,4-dimethoxyphenethyl)thiourea
CID 2731049
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzene-1-sulfonamide
CID 703894
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-Sulfamoylbenzamide
CID 21806575
4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(4-methoxyphenyl)sulfonyl]amino}acetamide
CID 1728984
N-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 8470294
N-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethyl]acetamide
CID 1075604
N-cyclohexyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 786964
1-[(4-Methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylurea
CID 821106
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 645561

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea (CID 1319149) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea is COc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is JAIKZWMGNPIKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13-4-7-15(8-5-13)26(22,23)20-18(21)19-11-10-14-6-9-16(24-2)17(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 378.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 1319149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).