1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea

C18H20F2N2O4S — CID 119047130

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea
SMILESO=C(NCCc1cc(F)cc(F)c1)NCc1ccc(S(=O)(=O)CCO)cc1
InChIInChI=1S/C18H20F2N2O4S/c19-15-9-14(10-16(20)11-15)5-6-21-18(24)22-12-13-1-3-17(4-2-13)27(25,26)8-7-23/h1-4,9-11,23H,5-8,12H2,(H2,21,22,24)
InChIKeyZKYKSNUKINSMAL-UHFFFAOYSA-N
MW398.43 g/mol
LogP1.77
Rot. Bonds8

About 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea

1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea (PubChem CID 119047130) has the molecular formula C18H20F2N2O4S and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea
PubChem CID119047130
Molecular FormulaC18H20F2N2O4S
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea
SMILESO=C(NCCc1cc(F)cc(F)c1)NCc1ccc(S(=O)(=O)CCO)cc1
InChIInChI=1S/C18H20F2N2O4S/c19-15-9-14(10-16(20)11-15)5-6-21-18(24)22-12-13-1-3-17(4-2-13)27(25,26)8-7-23/h1-4,9-11,23H,5-8,12H2,(H2,21,22,24)
InChIKeyZKYKSNUKINSMAL-UHFFFAOYSA-N
XLogP1.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,5-difluorophenyl)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924408
1-[2-(3-fluorophenyl)ethyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 108901185
1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
CID 110775349
1-[2-(4-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898570
N-[2-(4-fluorophenyl)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 9391675
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 46555601
1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea
CID 75371389
1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429
4-ethyl-N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]benzamide
CID 119048571
N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-4-methylbenzamide
CID 119048599
4-chloro-N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 119048587
1-[2-(3-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
CID 47481358

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea (CID 119047130) is 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea is O=C(NCCc1cc(F)cc(F)c1)NCc1ccc(S(=O)(=O)CCO)cc1.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea?
The InChIKey is ZKYKSNUKINSMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S/c19-15-9-14(10-16(20)11-15)5-6-21-18(24)22-12-13-1-3-17(4-2-13)27(25,26)8-7-23/h1-4,9-11,23H,5-8,12H2,(H2,21,22,24).
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea?
1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea has a molecular weight of 398.43 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea is sourced from PubChem (CID 119047130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).