5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide

C21H28F3N3O4S3 — CID 118185760

IUPAC5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(S(N)(=O)=O)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C21H28F3N3O4S3/c1-20(2,3)27-34(30,31)17-10-9-14(12-15(17)21(22,23)24)18-16(11-13-7-5-4-6-8-13)26-19(32-18)33(25,28)29/h9-10,12-13,27H,4-8,11H2,1-3H3,(H2,25,28,29)
InChIKeyMZHMHJVDYMYWNZ-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.68
Rot. Bonds6

About 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide

5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide (PubChem CID 118185760) has the molecular formula C21H28F3N3O4S3 and a molecular weight of 539.67 g/mol. Its IUPAC name is 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide
PubChem CID118185760
Molecular FormulaC21H28F3N3O4S3
Molecular Weight539.67 g/mol
Exact Mass539.12
IUPAC Name5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(S(N)(=O)=O)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C21H28F3N3O4S3/c1-20(2,3)27-34(30,31)17-10-9-14(12-15(17)21(22,23)24)18-16(11-13-7-5-4-6-8-13)26-19(32-18)33(25,28)29/h9-10,12-13,27H,4-8,11H2,1-3H3,(H2,25,28,29)
InChIKeyMZHMHJVDYMYWNZ-UHFFFAOYSA-N
XLogP4.68
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide?
The IUPAC name of 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide (CID 118185760) is 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide?
The canonical SMILES for 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(S(N)(=O)=O)nc2CC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide?
The InChIKey is MZHMHJVDYMYWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4S3/c1-20(2,3)27-34(30,31)17-10-9-14(12-15(17)21(22,23)24)18-16(11-13-7-5-4-6-8-13)26-19(32-18)33(25,28)29/h9-10,12-13,27H,4-8,11H2,1-3H3,(H2,25,28,29).
What are the key properties of 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide?
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide has a molecular weight of 539.67 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 118185760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).