1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H25F3N2O4S2 — CID 157261681

IUPAC1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)C(CO)CS(=O)(=O)c1ccc(-c2ccsc2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H25F3N2O4S2/c1-15(2)17(12-30)14-35(32,33)20-6-7-21(16-8-9-34-13-16)22(11-20)29-23(31)28-19-5-3-4-18(10-19)24(25,26)27/h3-11,13,15,17,30H,12,14H2,1-2H3,(H2,28,29,31)
InChIKeyAXNPJFVWTQIINF-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.12
Rot. Bonds8

About 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 157261681) has the molecular formula C24H25F3N2O4S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID157261681
Molecular FormulaC24H25F3N2O4S2
Molecular Weight526.60 g/mol
Exact Mass526.12
IUPAC Name1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)C(CO)CS(=O)(=O)c1ccc(-c2ccsc2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H25F3N2O4S2/c1-15(2)17(12-30)14-35(32,33)20-6-7-21(16-8-9-34-13-16)22(11-20)29-23(31)28-19-5-3-4-18(10-19)24(25,26)27/h3-11,13,15,17,30H,12,14H2,1-2H3,(H2,28,29,31)
InChIKeyAXNPJFVWTQIINF-UHFFFAOYSA-N
XLogP6.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-hydroxyethylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101439
1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 134570362
1-[5-(phenylsulfamoyl)-2-thiophen-3-ylphenyl]-3-(3-propan-2-ylphenyl)urea
CID 137483089
1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea
CID 159015703
N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide
CID 126538990
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
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 160698394
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016
1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 161169224
1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4123379
(2R)-2-[methyl(thiophen-3-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 25476161

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 157261681) is 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)C(CO)CS(=O)(=O)c1ccc(-c2ccsc2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AXNPJFVWTQIINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4S2/c1-15(2)17(12-30)14-35(32,33)20-6-7-21(16-8-9-34-13-16)22(11-20)29-23(31)28-19-5-3-4-18(10-19)24(25,26)27/h3-11,13,15,17,30H,12,14H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 526.60 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157261681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).