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

C21H20F3N3O4S2 — CID 23442784

IUPACN-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C21H20F3N3O4S2/c1-14-5-2-3-6-17(14)19(28)18-13-26-20(32-18)25-11-4-12-27-33(29,30)16-9-7-15(8-10-16)31-21(22,23)24/h2-3,5-10,13,27H,4,11-12H2,1H3,(H,25,26)
InChIKeySVFAXKGYJMZIID-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.36
Rot. Bonds10

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

N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 23442784) has the molecular formula C21H20F3N3O4S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID23442784
Molecular FormulaC21H20F3N3O4S2
Molecular Weight499.54 g/mol
Exact Mass499.08
IUPAC NameN-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C21H20F3N3O4S2/c1-14-5-2-3-6-17(14)19(28)18-13-26-20(32-18)25-11-4-12-27-33(29,30)16-9-7-15(8-10-16)31-21(22,23)24/h2-3,5-10,13,27H,4,11-12H2,1H3,(H,25,26)
InChIKeySVFAXKGYJMZIID-UHFFFAOYSA-N
XLogP4.36
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.36
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-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 23442784) is N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SVFAXKGYJMZIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2/c1-14-5-2-3-6-17(14)19(28)18-13-26-20(32-18)25-11-4-12-27-33(29,30)16-9-7-15(8-10-16)31-21(22,23)24/h2-3,5-10,13,27H,4,11-12H2,1H3,(H,25,26).
What are the key properties of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 499.54 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 23442784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).