(2,5-diethoxy-4-methylsulfonylphenyl)methylurea

C13H20N2O5S — CID 174787253

IUPAC(2,5-diethoxy-4-methylsulfonylphenyl)methylurea
SMILESCCOc1cc(S(C)(=O)=O)c(OCC)cc1CNC(N)=O
InChIInChI=1S/C13H20N2O5S/c1-4-19-10-7-12(21(3,17)18)11(20-5-2)6-9(10)8-15-13(14)16/h6-7H,4-5,8H2,1-3H3,(H3,14,15,16)
InChIKeyWUCGEOJDALWFQV-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.06
Rot. Bonds7

About (2,5-diethoxy-4-methylsulfonylphenyl)methylurea

(2,5-diethoxy-4-methylsulfonylphenyl)methylurea (PubChem CID 174787253) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2,5-diethoxy-4-methylsulfonylphenyl)methylurea.

Molecular Properties

Compound Name(2,5-diethoxy-4-methylsulfonylphenyl)methylurea
PubChem CID174787253
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(2,5-diethoxy-4-methylsulfonylphenyl)methylurea
SMILESCCOc1cc(S(C)(=O)=O)c(OCC)cc1CNC(N)=O
InChIInChI=1S/C13H20N2O5S/c1-4-19-10-7-12(21(3,17)18)11(20-5-2)6-9(10)8-15-13(14)16/h6-7H,4-5,8H2,1-3H3,(H3,14,15,16)
InChIKeyWUCGEOJDALWFQV-UHFFFAOYSA-N
XLogP1.06
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide
CID 141452107
3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid
CID 175295698
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418
(2,5-dimethoxy-4-methylsulfonylphenyl)methylhydrazine
CID 116932374
4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10588538
4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
ethyl N-[(4-ethoxy-2,5-dimethylphenyl)methyl]carbamate
CID 110780864
N-[(4,5-dimethoxy-2-methylsulfonylphenyl)methyl]hydroxylamine
CID 117407160
4-[(carbamoylamino)methyl]-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]benzamide
CID 31743702
[2-(4-ethoxy-3-methylphenyl)-2-methylpropyl]urea
CID 115168787
N-(2-amino-2-methylpropyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 119626386
2-(2-amino-3-ethoxyanilino)ethylurea
CID 113392780

Frequently Asked Questions

What is the IUPAC name of (2,5-diethoxy-4-methylsulfonylphenyl)methylurea?
The IUPAC name of (2,5-diethoxy-4-methylsulfonylphenyl)methylurea (CID 174787253) is (2,5-diethoxy-4-methylsulfonylphenyl)methylurea.
What is the SMILES notation for (2,5-diethoxy-4-methylsulfonylphenyl)methylurea?
The canonical SMILES for (2,5-diethoxy-4-methylsulfonylphenyl)methylurea is CCOc1cc(S(C)(=O)=O)c(OCC)cc1CNC(N)=O.
What is the InChIKey of (2,5-diethoxy-4-methylsulfonylphenyl)methylurea?
The InChIKey is WUCGEOJDALWFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-4-19-10-7-12(21(3,17)18)11(20-5-2)6-9(10)8-15-13(14)16/h6-7H,4-5,8H2,1-3H3,(H3,14,15,16).
What are the key properties of (2,5-diethoxy-4-methylsulfonylphenyl)methylurea?
(2,5-diethoxy-4-methylsulfonylphenyl)methylurea has a molecular weight of 316.38 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diethoxy-4-methylsulfonylphenyl)methylurea is sourced from PubChem (CID 174787253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).