1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea

C18H21F2N3O3S — CID 41406588

IUPAC1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
SMILESC[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2N3O3S/c1-12(13-8-9-15(19)16(20)10-13)22-18(24)21-11-14-6-4-5-7-17(14)27(25,26)23(2)3/h4-10,12H,11H2,1-3H3,(H2,21,22,24)/t12-/m1/s1
InChIKeyJXPVVHWIANUQKJ-GFCCVEGCSA-N
MW397.45 g/mol
LogP2.78
Rot. Bonds6

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

1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea (PubChem CID 41406588) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
PubChem CID41406588
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
SMILESC[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2N3O3S/c1-12(13-8-9-15(19)16(20)10-13)22-18(24)21-11-14-6-4-5-7-17(14)27(25,26)23(2)3/h4-10,12H,11H2,1-3H3,(H2,21,22,24)/t12-/m1/s1
InChIKeyJXPVVHWIANUQKJ-GFCCVEGCSA-N
XLogP2.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(1R)-1-(2-fluorophenyl)ethyl]urea
CID 30271365
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(1S)-1-(2-fluorophenyl)ethyl]urea
CID 30271369
1-[(2-chlorophenyl)methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 42924591
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41216105
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41216110
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 24664693
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea
CID 17459150
5-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-fluorobenzamide
CID 30459248
N-[1-(3,4-difluorophenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 51175691
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 25491593

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea (CID 41406588) is 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea is C[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The InChIKey is JXPVVHWIANUQKJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-12(13-8-9-15(19)16(20)10-13)22-18(24)21-11-14-6-4-5-7-17(14)27(25,26)23(2)3/h4-10,12H,11H2,1-3H3,(H2,21,22,24)/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea has a molecular weight of 397.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea is sourced from PubChem (CID 41406588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).