N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C31H38F3N3O5S3 — CID 118188653

IUPACN-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(CC3CCCCC3)c(-c3ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C31H38F3N3O5S3/c1-5-44(39,40)23-14-11-21(12-15-23)18-27(38)36-29-35-25(17-20-9-7-6-8-10-20)28(43-29)22-13-16-26(24(19-22)31(32,33)34)45(41,42)37-30(2,3)4/h11-16,19-20,37H,5-10,17-18H2,1-4H3,(H,35,36,38)
InChIKeyVTFSLOIXAMJGJE-UHFFFAOYSA-N
MW685.86 g/mol
LogP7.00
Rot. Bonds10

About N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 118188653) has the molecular formula C31H38F3N3O5S3 and a molecular weight of 685.86 g/mol. Its IUPAC name is N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID118188653
Molecular FormulaC31H38F3N3O5S3
Molecular Weight685.86 g/mol
Exact Mass685.19
IUPAC NameN-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(CC3CCCCC3)c(-c3ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C31H38F3N3O5S3/c1-5-44(39,40)23-14-11-21(12-15-23)18-27(38)36-29-35-25(17-20-9-7-6-8-10-20)28(43-29)22-13-16-26(24(19-22)31(32,33)34)45(41,42)37-30(2,3)4/h11-16,19-20,37H,5-10,17-18H2,1-4H3,(H,35,36,38)
InChIKeyVTFSLOIXAMJGJE-UHFFFAOYSA-N
XLogP7.00
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.86
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 118188653) is N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(CC3CCCCC3)c(-c3ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is VTFSLOIXAMJGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O5S3/c1-5-44(39,40)23-14-11-21(12-15-23)18-27(38)36-29-35-25(17-20-9-7-6-8-10-20)28(43-29)22-13-16-26(24(19-22)31(32,33)34)45(41,42)37-30(2,3)4/h11-16,19-20,37H,5-10,17-18H2,1-4H3,(H,35,36,38).
What are the key properties of N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 685.86 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 118188653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).