1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H21F6N3O5S — CID 90100560

IUPAC1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1OCC1CCCO1
InChIInChI=1S/C21H21F6N3O5S/c22-20(23,24)12-28-36(32,33)16-6-7-18(35-11-15-5-2-8-34-15)17(10-16)30-19(31)29-14-4-1-3-13(9-14)21(25,26)27/h1,3-4,6-7,9-10,15,28H,2,5,8,11-12H2,(H2,29,30,31)
InChIKeyWJJOFWPGSIXKCY-UHFFFAOYSA-N
MW541.47 g/mol
LogP4.75
Rot. Bonds8

About 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90100560) has the molecular formula C21H21F6N3O5S and a molecular weight of 541.47 g/mol. Its IUPAC name is 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90100560
Molecular FormulaC21H21F6N3O5S
Molecular Weight541.47 g/mol
Exact Mass541.11
IUPAC Name1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1OCC1CCCO1
InChIInChI=1S/C21H21F6N3O5S/c22-20(23,24)12-28-36(32,33)16-6-7-18(35-11-15-5-2-8-34-15)17(10-16)30-19(31)29-14-4-1-3-13(9-14)21(25,26)27/h1,3-4,6-7,9-10,15,28H,2,5,8,11-12H2,(H2,29,30,31)
InChIKeyWJJOFWPGSIXKCY-UHFFFAOYSA-N
XLogP4.75
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 90101712
1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101232
N-[2-ethoxy-5-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 6458754
1-cyclopropyl-3-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 95334266
N-[2-methoxy-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 42066685
1-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 34064102
1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445181
1-(3-chlorophenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445173
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
N-[3-(tert-butylsulfamoyl)phenyl]-2-(oxolan-2-ylmethoxy)propanamide
CID 48849651
1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157197697
N-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 42910606

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90100560) is 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1OCC1CCCO1.
What is the InChIKey of 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WJJOFWPGSIXKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O5S/c22-20(23,24)12-28-36(32,33)16-6-7-18(35-11-15-5-2-8-34-15)17(10-16)30-19(31)29-14-4-1-3-13(9-14)21(25,26)27/h1,3-4,6-7,9-10,15,28H,2,5,8,11-12H2,(H2,29,30,31).
What are the key properties of 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 541.47 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90100560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).