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

C18H17F6N3O4S2 — CID 90101232

IUPAC1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O4S2/c1-2-32(29)15-7-6-13(33(30,31)25-10-17(19,20)21)9-14(15)27-16(28)26-12-5-3-4-11(8-12)18(22,23)24/h3-9,25H,2,10H2,1H3,(H2,26,27,28)
InChIKeyQXCDDTBQAIPTKQ-UHFFFAOYSA-N
MW517.47 g/mol
LogP4.32
Rot. Bonds7

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

1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90101232) has the molecular formula C18H17F6N3O4S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90101232
Molecular FormulaC18H17F6N3O4S2
Molecular Weight517.47 g/mol
Exact Mass517.06
IUPAC Name1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O4S2/c1-2-32(29)15-7-6-13(33(30,31)25-10-17(19,20)21)9-14(15)27-16(28)26-12-5-3-4-11(8-12)18(22,23)24/h3-9,25H,2,10H2,1H3,(H2,26,27,28)
InChIKeyQXCDDTBQAIPTKQ-UHFFFAOYSA-N
XLogP4.32
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90100560
1-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 34064102
1-[5-(2-hydroxyethylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101439
1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4094712
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 163431618
1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 90101712
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157197697
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 162568619

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90101232) is 1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCS(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QXCDDTBQAIPTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O4S2/c1-2-32(29)15-7-6-13(33(30,31)25-10-17(19,20)21)9-14(15)27-16(28)26-12-5-3-4-11(8-12)18(22,23)24/h3-9,25H,2,10H2,1H3,(H2,26,27,28).
What are the key properties of 1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 517.47 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90101232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).