N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide

C23H24F3N3O4S2 — CID 23442650

IUPACN-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C23H24F3N3O4S2/c1-16-7-3-4-8-19(16)21(30)20-15-28-22(34-20)27-13-5-2-6-14-29-35(31,32)18-11-9-17(10-12-18)33-23(24,25)26/h3-4,7-12,15,29H,2,5-6,13-14H2,1H3,(H,27,28)
InChIKeyZEPHCMCGSNGWMY-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.14
Rot. Bonds12

About N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 23442650) has the molecular formula C23H24F3N3O4S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID23442650
Molecular FormulaC23H24F3N3O4S2
Molecular Weight527.59 g/mol
Exact Mass527.12
IUPAC NameN-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C23H24F3N3O4S2/c1-16-7-3-4-8-19(16)21(30)20-15-28-22(34-20)27-13-5-2-6-14-29-35(31,32)18-11-9-17(10-12-18)33-23(24,25)26/h3-4,7-12,15,29H,2,5-6,13-14H2,1H3,(H,27,28)
InChIKeyZEPHCMCGSNGWMY-UHFFFAOYSA-N
XLogP5.14
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 23442650) is N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(NCCCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ZEPHCMCGSNGWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S2/c1-16-7-3-4-8-19(16)21(30)20-15-28-22(34-20)27-13-5-2-6-14-29-35(31,32)18-11-9-17(10-12-18)33-23(24,25)26/h3-4,7-12,15,29H,2,5-6,13-14H2,1H3,(H,27,28).
What are the key properties of N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 527.59 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 23442650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).