1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea

C20H27N3O5S — CID 36962696

IUPAC1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)NCCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H27N3O5S/c1-15-4-9-19(16(2)14-15)28-13-12-22-20(24)21-10-11-23-29(25,26)18-7-5-17(27-3)6-8-18/h4-9,14,23H,10-13H2,1-3H3,(H2,21,22,24)
InChIKeyGOQUSZFUPLEPGY-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.97
Rot. Bonds10

About 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea

1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea (PubChem CID 36962696) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
PubChem CID36962696
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)NCCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H27N3O5S/c1-15-4-9-19(16(2)14-15)28-13-12-22-20(24)21-10-11-23-29(25,26)18-7-5-17(27-3)6-8-18/h4-9,14,23H,10-13H2,1-3H3,(H2,21,22,24)
InChIKeyGOQUSZFUPLEPGY-UHFFFAOYSA-N
XLogP1.97
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113102633
1-[2-(2,5-dimethylphenoxy)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 112973495
methyl 5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-2-methylbenzoate
CID 100558556
1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
CID 36506005
4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide
CID 113100923
2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide
CID 108572464
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113101853
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
N-[2-(4-ethoxy-3-methylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 110788857
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
N-[2-[2-(2,4-dimethylphenoxy)ethylcarbamoylamino]ethyl]benzamide
CID 36962711
N-[2-(2,4-dimethylphenoxy)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 41262125

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
The IUPAC name of 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea (CID 36962696) is 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea.
What is the SMILES notation for 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
The canonical SMILES for 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea is COc1ccc(S(=O)(=O)NCCNC(=O)NCCOc2ccc(C)cc2C)cc1.
What is the InChIKey of 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
The InChIKey is GOQUSZFUPLEPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-15-4-9-19(16(2)14-15)28-13-12-22-20(24)21-10-11-23-29(25,26)18-7-5-17(27-3)6-8-18/h4-9,14,23H,10-13H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea has a molecular weight of 421.52 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea is sourced from PubChem (CID 36962696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).