1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide

C19H18FN3O3S — CID 42893554

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1F
InChIInChI=1S/C19H18FN3O3S/c1-12-8-9-13(11-15(12)20)21-19(24)16-6-4-10-23(16)18-14-5-2-3-7-17(14)27(25,26)22-18/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,24)
InChIKeyAIRLBWGLWGGTSI-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.69
Rot. Bonds2

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 42893554) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID42893554
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1F
InChIInChI=1S/C19H18FN3O3S/c1-12-8-9-13(11-15(12)20)21-19(24)16-6-4-10-23(16)18-14-5-2-3-7-17(14)27(25,26)22-18/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,24)
InChIKeyAIRLBWGLWGGTSI-UHFFFAOYSA-N
XLogP2.69
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide
CID 135520049
(2S)-N-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2474404
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-methylphenyl)-4-piperidinecarboxamide
CID 2570923
1-(2-fluorophenyl)sulfonyl-N-(4-propan-2-ylphenyl)pyrrolidine-2-carboxamide
CID 4020789
2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4791826
N-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 4879906
(2S)-N-(2,3-dimethylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 8195395
2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
CID 52945163
3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide
CID 52946270
1-amino-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
CID 52946335
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide
CID 52946384
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide
CID 52948698

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide (CID 42893554) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)C2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1F.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is AIRLBWGLWGGTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-12-8-9-13(11-15(12)20)21-19(24)16-6-4-10-23(16)18-14-5-2-3-7-17(14)27(25,26)22-18/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,24).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42893554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).