N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide

C20H18F3N3O3S2 — CID 55329207

IUPACN-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H18F3N3O3S2/c21-20(22,23)13-5-3-6-14(11-13)31(28,29)24-12-18(27)26-10-4-8-16(26)19-25-15-7-1-2-9-17(15)30-19/h1-3,5-7,9,11,16,24H,4,8,10,12H2
InChIKeyWFBJKIJGLWUWSN-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.96
Rot. Bonds5

About N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 55329207) has the molecular formula C20H18F3N3O3S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID55329207
Molecular FormulaC20H18F3N3O3S2
Molecular Weight469.51 g/mol
Exact Mass469.07
IUPAC NameN-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H18F3N3O3S2/c21-20(22,23)13-5-3-6-14(11-13)31(28,29)24-12-18(27)26-10-4-8-16(26)19-25-15-7-1-2-9-17(15)30-19/h1-3,5-7,9,11,16,24H,4,8,10,12H2
InChIKeyWFBJKIJGLWUWSN-UHFFFAOYSA-N
XLogP3.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 26007424
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 41137647
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 56548815
N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25499679
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 55329164
N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40954193
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea
CID 55678230
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55520288
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 55329207) is N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WFBJKIJGLWUWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S2/c21-20(22,23)13-5-3-6-14(11-13)31(28,29)24-12-18(27)26-10-4-8-16(26)19-25-15-7-1-2-9-17(15)30-19/h1-3,5-7,9,11,16,24H,4,8,10,12H2.
What are the key properties of N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 469.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 55329207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).