N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide

C22H30F3N3O4S3 — CID 118160529

IUPACN-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(NS(C)(=O)=O)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C22H30F3N3O4S3/c1-21(2,3)28-35(31,32)18-11-10-15(13-16(18)22(23,24)25)19-17(12-14-8-6-5-7-9-14)26-20(33-19)27-34(4,29)30/h10-11,13-14,28H,5-9,12H2,1-4H3,(H,26,27)
InChIKeyDLYKMFKSSDEKNW-UHFFFAOYSA-N
MW553.69 g/mol
LogP5.40
Rot. Bonds7

About N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide

N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 118160529) has the molecular formula C22H30F3N3O4S3 and a molecular weight of 553.69 g/mol. Its IUPAC name is N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID118160529
Molecular FormulaC22H30F3N3O4S3
Molecular Weight553.69 g/mol
Exact Mass553.14
IUPAC NameN-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(NS(C)(=O)=O)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C22H30F3N3O4S3/c1-21(2,3)28-35(31,32)18-11-10-15(13-16(18)22(23,24)25)19-17(12-14-8-6-5-7-9-14)26-20(33-19)27-34(4,29)30/h10-11,13-14,28H,5-9,12H2,1-4H3,(H,26,27)
InChIKeyDLYKMFKSSDEKNW-UHFFFAOYSA-N
XLogP5.40
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-Methanesulfonyl-3-trifluoromethyl-phenyl)-4-methyl-thiazol-2-yl]-acetamide
CID 70684690
US10301272, Example 200
CID 118160549
US10301272, Example 13/2
CID 118185760
US10301272, Example 200/1
CID 118188653
US10301272, Example 13/1
CID 118185759
(E)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)ethenesulfonamide
CID 44337575
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 71456022
1-(3-Methoxypropyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
CID 11190197
1-(2-Cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
CID 11212629
1-[4-Methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea
CID 11340305
1-[2-(Diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
CID 11397428
N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide
CID 11477412

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 118160529) is N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(NS(C)(=O)=O)nc2CC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DLYKMFKSSDEKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O4S3/c1-21(2,3)28-35(31,32)18-11-10-15(13-16(18)22(23,24)25)19-17(12-14-8-6-5-7-9-14)26-20(33-19)27-34(4,29)30/h10-11,13-14,28H,5-9,12H2,1-4H3,(H,26,27).
What are the key properties of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 553.69 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(methanesulfonamido)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118160529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).