(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C21H20F3N3O4S — CID 38274097

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H20F3N3O4S/c1-26(13-14-7-2-4-10-17(14)31-21(22,23)24)20(28)16-9-6-12-27(16)19-15-8-3-5-11-18(15)32(29,30)25-19/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3/t16-/m0/s1
InChIKeyPPAFDMPDWJIERV-INIZCTEOSA-N
MW467.47 g/mol
LogP3.16
Rot. Bonds4

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 38274097) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID38274097
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H20F3N3O4S/c1-26(13-14-7-2-4-10-17(14)31-21(22,23)24)20(28)16-9-6-12-27(16)19-15-8-3-5-11-18(15)32(29,30)25-19/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3/t16-/m0/s1
InChIKeyPPAFDMPDWJIERV-INIZCTEOSA-N
XLogP3.16
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 55942833
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 55943119
N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119653830
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
CID 31363979
N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
CID 119658559
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 8950670
naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 55943866
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 26558342
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
CID 11938447
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396043

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 38274097) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PPAFDMPDWJIERV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-26(13-14-7-2-4-10-17(14)31-21(22,23)24)20(28)16-9-6-12-27(16)19-15-8-3-5-11-18(15)32(29,30)25-19/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 38274097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).