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

C21H19ClF3N3O3S2 — CID 23442647

IUPAC2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C21H19ClF3N3O3S2/c1-13-5-2-3-6-15(13)19(29)17-12-27-20(32-17)26-9-4-10-28-33(30,31)18-11-14(21(23,24)25)7-8-16(18)22/h2-3,5-8,11-12,28H,4,9-10H2,1H3,(H,26,27)
InChIKeyWSZRBYPVRMTROP-UHFFFAOYSA-N
MW517.98 g/mol
LogP5.14
Rot. Bonds9

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

2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 23442647) has the molecular formula C21H19ClF3N3O3S2 and a molecular weight of 517.98 g/mol. Its IUPAC name is 2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID23442647
Molecular FormulaC21H19ClF3N3O3S2
Molecular Weight517.98 g/mol
Exact Mass517.05
IUPAC Name2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C21H19ClF3N3O3S2/c1-13-5-2-3-6-15(13)19(29)17-12-27-20(32-17)26-9-4-10-28-33(30,31)18-11-14(21(23,24)25)7-8-16(18)22/h2-3,5-8,11-12,28H,4,9-10H2,1H3,(H,26,27)
InChIKeyWSZRBYPVRMTROP-UHFFFAOYSA-N
XLogP5.14
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide (CID 23442647) is 2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WSZRBYPVRMTROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S2/c1-13-5-2-3-6-15(13)19(29)17-12-27-20(32-17)26-9-4-10-28-33(30,31)18-11-14(21(23,24)25)7-8-16(18)22/h2-3,5-8,11-12,28H,4,9-10H2,1H3,(H,26,27).
What are the key properties of 2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 517.98 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23442647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).