N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide

C20H16Cl2F3N3O3S2 — CID 141075222

IUPACN-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccc1Cl)c1sc(NCCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)nc1Cl
InChIInChI=1S/C20H16Cl2F3N3O3S2/c21-15-8-2-1-7-14(15)16(29)17-18(22)28-19(32-17)26-9-4-10-27-33(30,31)13-6-3-5-12(11-13)20(23,24)25/h1-3,5-8,11,27H,4,9-10H2,(H,26,28)
InChIKeyBKSPQKREWRULLK-UHFFFAOYSA-N
MW538.40 g/mol
LogP5.48
Rot. Bonds9

About N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 141075222) has the molecular formula C20H16Cl2F3N3O3S2 and a molecular weight of 538.40 g/mol. Its IUPAC name is N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID141075222
Molecular FormulaC20H16Cl2F3N3O3S2
Molecular Weight538.40 g/mol
Exact Mass537.00
IUPAC NameN-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccc1Cl)c1sc(NCCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)nc1Cl
InChIInChI=1S/C20H16Cl2F3N3O3S2/c21-15-8-2-1-7-14(15)16(29)17-18(22)28-19(32-17)26-9-4-10-27-33(30,31)13-6-3-5-12(11-13)20(23,24)25/h1-3,5-8,11,27H,4,9-10H2,(H,26,28)
InChIKeyBKSPQKREWRULLK-UHFFFAOYSA-N
XLogP5.48
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 55.48
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 N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide (CID 141075222) is N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ccccc1Cl)c1sc(NCCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)nc1Cl.
What is the InChIKey of N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BKSPQKREWRULLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O3S2/c21-15-8-2-1-7-14(15)16(29)17-18(22)28-19(32-17)26-9-4-10-27-33(30,31)13-6-3-5-12(11-13)20(23,24)25/h1-3,5-8,11,27H,4,9-10H2,(H,26,28).
What are the key properties of N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 538.40 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 141075222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).