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

C26H34F3N3O4S2 — CID 118186018

IUPACN-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCOCC3)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C26H34F3N3O4S2/c1-25(2,3)31-38(34,35)21-10-9-18(16-19(21)26(27,28)29)22-20(15-17-7-5-4-6-8-17)30-23(37-22)24(33)32-11-13-36-14-12-32/h9-10,16-17,31H,4-8,11-15H2,1-3H3
InChIKeyQCYBBKXOOAEZBM-UHFFFAOYSA-N
MW573.70 g/mol
LogP5.50
Rot. Bonds6

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

N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 118186018) has the molecular formula C26H34F3N3O4S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID118186018
Molecular FormulaC26H34F3N3O4S2
Molecular Weight573.70 g/mol
Exact Mass573.19
IUPAC NameN-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCOCC3)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C26H34F3N3O4S2/c1-25(2,3)31-38(34,35)21-10-9-18(16-19(21)26(27,28)29)22-20(15-17-7-5-4-6-8-17)30-23(37-22)24(33)32-11-13-36-14-12-32/h9-10,16-17,31H,4-8,11-15H2,1-3H3
InChIKeyQCYBBKXOOAEZBM-UHFFFAOYSA-N
XLogP5.50
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 118186018) is N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCOCC3)nc2CC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QCYBBKXOOAEZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O4S2/c1-25(2,3)31-38(34,35)21-10-9-18(16-19(21)26(27,28)29)22-20(15-17-7-5-4-6-8-17)30-23(37-22)24(33)32-11-13-36-14-12-32/h9-10,16-17,31H,4-8,11-15H2,1-3H3.
What are the key properties of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 573.70 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118186018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).