1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H27F3N4O3S — CID 4094712

IUPAC1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H27F3N4O3S/c1-3-29(4-2)33(31,32)18-10-11-20(28-12-5-6-13-28)19(15-18)27-21(30)26-17-9-7-8-16(14-17)22(23,24)25/h7-11,14-15H,3-6,12-13H2,1-2H3,(H2,26,27,30)
InChIKeyDKSUCJCTPVYTMU-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.98
Rot. Bonds7

About 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4094712) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4094712
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC Name1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H27F3N4O3S/c1-3-29(4-2)33(31,32)18-10-11-20(28-12-5-6-13-28)19(15-18)27-21(30)26-17-9-7-8-16(14-17)22(23,24)25/h7-11,14-15H,3-6,12-13H2,1-2H3,(H2,26,27,30)
InChIKeyDKSUCJCTPVYTMU-UHFFFAOYSA-N
XLogP4.98
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(diethylsulfamoyl)-2-piperidin-1-ylanilino]acetamide
CID 4839004
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90145351
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-3-(propanoylamino)benzamide
CID 55883022
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55667323
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]cyclopropanecarboxamide
CID 7478657
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]cyclobutanecarboxamide
CID 7551410
4-(diethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2666437
3-(diethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2666414
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065396
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4986989
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]oxane-4-carboxamide
CID 30970754
methyl 4-[[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]carbamoyl]benzoate
CID 26880898

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 4094712) is 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DKSUCJCTPVYTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c1-3-29(4-2)33(31,32)18-10-11-20(28-12-5-6-13-28)19(15-18)27-21(30)26-17-9-7-8-16(14-17)22(23,24)25/h7-11,14-15H,3-6,12-13H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 484.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4094712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).