1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

C58H55F3N6O12S3 — CID 161340753

IUPAC1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1.CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2-c2ccccc2)c1
InChIInChI=1S/2C21H20N2O4S.C16H15F3N2O4S/c1-2-28(26,27)16-12-13-20(24)19(14-16)23-21(25)22-18-11-7-6-10-17(18)15-8-4-3-5-9-15;1-2-28(26,27)18-12-13-20(24)19(14-18)23-21(25)22-17-10-8-16(9-11-17)15-6-4-3-5-7-15;1-2-26(24,25)12-6-7-14(22)13(9-12)21-15(23)20-11-5-3-4-10(8-11)16(17,18)19/h2*3-14,24H,2H2,1H3,(H2,22,23,25);3-9,22H,2H2,1H3,(H2,20,21,23)
InChIKeyVMQBESPZGBZUBG-UHFFFAOYSA-N
MW1181.30 g/mol
LogP12.84
Rot. Bonds14

About 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 161340753) has the molecular formula C58H55F3N6O12S3 and a molecular weight of 1181.30 g/mol. Its IUPAC name is 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID161340753
Molecular FormulaC58H55F3N6O12S3
Molecular Weight1181.30 g/mol
Exact Mass1180.30
IUPAC Name1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1.CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2-c2ccccc2)c1
InChIInChI=1S/2C21H20N2O4S.C16H15F3N2O4S/c1-2-28(26,27)16-12-13-20(24)19(14-16)23-21(25)22-18-11-7-6-10-17(18)15-8-4-3-5-9-15;1-2-28(26,27)18-12-13-20(24)19(14-18)23-21(25)22-17-10-8-16(9-11-17)15-6-4-3-5-7-15;1-2-26(24,25)12-6-7-14(22)13(9-12)21-15(23)20-11-5-3-4-10(8-11)16(17,18)19/h2*3-14,24H,2H2,1H3,(H2,22,23,25);3-9,22H,2H2,1H3,(H2,20,21,23)
InChIKeyVMQBESPZGBZUBG-UHFFFAOYSA-N
XLogP12.84
TPSA286.50 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.30
LogP ≤ 512.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 160698394
1-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-(2-phenylphenyl)urea
CID 22011313
1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 21184626
1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 163431618
1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157261681
1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 158739006
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 161340753) is 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1.CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2-c2ccccc2)c1.
What is the InChIKey of 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VMQBESPZGBZUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N2O4S.C16H15F3N2O4S/c1-2-28(26,27)16-12-13-20(24)19(14-16)23-21(25)22-18-11-7-6-10-17(18)15-8-4-3-5-9-15;1-2-28(26,27)18-12-13-20(24)19(14-18)23-21(25)22-17-10-8-16(9-11-17)15-6-4-3-5-7-15;1-2-26(24,25)12-6-7-14(22)13(9-12)21-15(23)20-11-5-3-4-10(8-11)16(17,18)19/h2*3-14,24H,2H2,1H3,(H2,22,23,25);3-9,22H,2H2,1H3,(H2,20,21,23).
What are the key properties of 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1181.30 g/mol, XLogP of 12.84, 14 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 161340753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).