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

C21H27F2N3O4S — CID 41249723

IUPAC3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H27F2N3O4S/c1-4-26(5-2)31(28,29)19-12-8-16(9-13-19)14-24-21(27)25(3)15-17-6-10-18(11-7-17)30-20(22)23/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,27)
InChIKeyMQWOGSJFMRCBNS-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.66
Rot. Bonds10

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

3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea (PubChem CID 41249723) has the molecular formula C21H27F2N3O4S and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
PubChem CID41249723
Molecular FormulaC21H27F2N3O4S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H27F2N3O4S/c1-4-26(5-2)31(28,29)19-12-8-16(9-13-19)14-24-21(27)25(3)15-17-6-10-18(11-7-17)30-20(22)23/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,27)
InChIKeyMQWOGSJFMRCBNS-UHFFFAOYSA-N
XLogP3.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(diethylsulfamoyl)-N-[[4-(difluoromethoxy)phenyl]methyl]-2-fluoro-N-methylbenzamide
CID 34976198
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea
CID 55696852
1-[(diethylsulfamoylamino)methyl]-4-(difluoromethoxy)benzene
CID 31076489
N,N-diethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 28715770
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(4-ethylphenoxy)acetamide
CID 26423148
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111288531
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8770326
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
CID 86916189
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916
N,N-diethyl-4-[[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 55795743

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea (CID 41249723) is 3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
The InChIKey is MQWOGSJFMRCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O4S/c1-4-26(5-2)31(28,29)19-12-8-16(9-13-19)14-24-21(27)25(3)15-17-6-10-18(11-7-17)30-20(22)23/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,27).
What are the key properties of 3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea has a molecular weight of 455.53 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylsulfamoyl)phenyl]methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 41249723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).