N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C19H18F3N3O3S2 — CID 55520288

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCCCc1nc2ccccc2s1
InChIInChI=1S/C19H18F3N3O3S2/c20-19(21,22)13-5-3-6-14(11-13)30(27,28)24-12-17(26)23-10-4-9-18-25-15-7-1-2-8-16(15)29-18/h1-3,5-8,11,24H,4,9-10,12H2,(H,23,26)
InChIKeyRNNSOXYOKWNCJV-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.34
Rot. Bonds8

About N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 55520288) has the molecular formula C19H18F3N3O3S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
PubChem CID55520288
Molecular FormulaC19H18F3N3O3S2
Molecular Weight457.50 g/mol
Exact Mass457.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCCCc1nc2ccccc2s1
InChIInChI=1S/C19H18F3N3O3S2/c20-19(21,22)13-5-3-6-14(11-13)30(27,28)24-12-17(26)23-10-4-9-18-25-15-7-1-2-8-16(15)29-18/h1-3,5-8,11,24H,4,9-10,12H2,(H,23,26)
InChIKeyRNNSOXYOKWNCJV-UHFFFAOYSA-N
XLogP3.34
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119170505
N-[3-(4-methoxyphenyl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548668
N-(2-ethylsulfonylethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56550783
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 78810551
N-[2-(2,6-difluorophenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56549006
N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 55492058
N-[2-(ethylamino)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 119509116
N-(1H-benzimidazol-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 112791038
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78780752
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55547144
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 78845500
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 55520288) is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCCCc1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The InChIKey is RNNSOXYOKWNCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S2/c20-19(21,22)13-5-3-6-14(11-13)30(27,28)24-12-17(26)23-10-4-9-18-25-15-7-1-2-8-16(15)29-18/h1-3,5-8,11,24H,4,9-10,12H2,(H,23,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 457.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 55520288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).