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

C28H24ClF6N3O7S3 — CID 160773457

IUPACN-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1.O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O4S2.C7H4ClF3O3S/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;8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h2-3,5-10,13,27H,4,11-12H2,1H3,(H,25,26);1-4H
InChIKeyRZPZLOJHRUPIML-UHFFFAOYSA-N
MW760.16 g/mol
LogP6.87
Rot. Bonds12

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

N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 160773457) has the molecular formula C28H24ClF6N3O7S3 and a molecular weight of 760.16 g/mol. Its IUPAC name is N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound NameN-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID160773457
Molecular FormulaC28H24ClF6N3O7S3
Molecular Weight760.16 g/mol
Exact Mass759.04
IUPAC NameN-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1.O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O4S2.C7H4ClF3O3S/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;8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h2-3,5-10,13,27H,4,11-12H2,1H3,(H,25,26);1-4H
InChIKeyRZPZLOJHRUPIML-UHFFFAOYSA-N
XLogP6.87
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.16
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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;4-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride (CID 160773457) is N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride is Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1.O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is RZPZLOJHRUPIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2.C7H4ClF3O3S/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;8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h2-3,5-10,13,27H,4,11-12H2,1H3,(H,25,26);1-4H.
What are the key properties of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride?
N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 760.16 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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;4-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 160773457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).