1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea

C16H17IN2O3S — CID 166202270

IUPAC1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea
SMILESCCS(=O)(=O)c1ccc(CNC(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C16H17IN2O3S/c1-2-23(21,22)15-8-6-12(7-9-15)11-18-16(20)19-14-5-3-4-13(17)10-14/h3-10H,2,11H2,1H3,(H2,18,19,20)
InChIKeyIWDRLBLZPGWOQK-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.41
Rot. Bonds5

About 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea

1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea (PubChem CID 166202270) has the molecular formula C16H17IN2O3S and a molecular weight of 444.29 g/mol. Its IUPAC name is 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea.

Molecular Properties

Compound Name1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea
PubChem CID166202270
Molecular FormulaC16H17IN2O3S
Molecular Weight444.29 g/mol
Exact Mass444.00
IUPAC Name1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea
SMILESCCS(=O)(=O)c1ccc(CNC(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C16H17IN2O3S/c1-2-23(21,22)15-8-6-12(7-9-15)11-18-16(20)19-14-5-3-4-13(17)10-14/h3-10H,2,11H2,1H3,(H2,18,19,20)
InChIKeyIWDRLBLZPGWOQK-UHFFFAOYSA-N
XLogP3.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(3-iodophenyl)urea
CID 5171614
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222928
1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
CID 110775349
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-fluorophenyl)urea
CID 55739918
N-[3-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108884075
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108868131
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
1-[3-(aminomethyl)phenyl]-3-[(4-ethylphenyl)methyl]urea
CID 106900402
N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
CID 115175667

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea?
The IUPAC name of 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea (CID 166202270) is 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea.
What is the SMILES notation for 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea?
The canonical SMILES for 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea is CCS(=O)(=O)c1ccc(CNC(=O)Nc2cccc(I)c2)cc1.
What is the InChIKey of 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea?
The InChIKey is IWDRLBLZPGWOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O3S/c1-2-23(21,22)15-8-6-12(7-9-15)11-18-16(20)19-14-5-3-4-13(17)10-14/h3-10H,2,11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea?
1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea has a molecular weight of 444.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea is sourced from PubChem (CID 166202270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).