1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea

C18H21F2N3O4S — CID 55696852

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H21F2N3O4S/c1-22(2)28(25,26)16-6-4-5-14(11-16)21-18(24)23(3)12-13-7-9-15(10-8-13)27-17(19)20/h4-11,17H,12H2,1-3H3,(H,21,24)
InChIKeyVOFYVGKPNUWICP-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.20
Rot. Bonds7

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea (PubChem CID 55696852) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea
PubChem CID55696852
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H21F2N3O4S/c1-22(2)28(25,26)16-6-4-5-14(11-16)21-18(24)23(3)12-13-7-9-15(10-8-13)27-17(19)20/h4-11,17H,12H2,1-3H3,(H,21,24)
InChIKeyVOFYVGKPNUWICP-UHFFFAOYSA-N
XLogP3.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 38218632
3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
1-[3-(difluoromethoxy)phenyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]urea
CID 55738445
3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 60591675
5-[[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]amino]-2-fluoro-N-methylbenzamide
CID 49285325
3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 41249723
N-[3-(dimethylsulfamoyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 18146312
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 55397568
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517487
3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 60600941
(2R)-2-(4-cyanophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 7818704
3-(benzenesulfonamido)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 31238693

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea (CID 55696852) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea is CN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea?
The InChIKey is VOFYVGKPNUWICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-22(2)28(25,26)16-6-4-5-14(11-16)21-18(24)23(3)12-13-7-9-15(10-8-13)27-17(19)20/h4-11,17H,12H2,1-3H3,(H,21,24).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea has a molecular weight of 413.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea is sourced from PubChem (CID 55696852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).