2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H16FN3O3S2 — CID 2905832

IUPAC2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3S2/c20-15-5-7-16(8-6-15)28(25,26)23-12-14-4-2-1-3-13(14)11-17(23)18(24)22-19-21-9-10-27-19/h1-10,17H,11-12H2,(H,21,22,24)
InChIKeyQCZLIIUZRSIEAG-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.04
Rot. Bonds4

About 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2905832) has the molecular formula C19H16FN3O3S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2905832
Molecular FormulaC19H16FN3O3S2
Molecular Weight417.49 g/mol
Exact Mass417.06
IUPAC Name2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3S2/c20-15-5-7-16(8-6-15)28(25,26)23-12-14-4-2-1-3-13(14)11-17(23)18(24)22-19-21-9-10-27-19/h1-10,17H,11-12H2,(H,21,22,24)
InChIKeyQCZLIIUZRSIEAG-UHFFFAOYSA-N
XLogP3.04
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 25069589
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CID 25072138
(2S)-3-cyclohexyl-2-[4-(3-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25073999
(2S)-3-cyclohexyl-2-[4-(3,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 57657277
1-(benzenesulfonyl)-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 2997727
2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3439757
2-[(4-methylphenyl)sulfonyl]-N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 3744337
2-phenyl-2-piperidino-N-(1,3-thiazol-2-yl)acetamide
CID 3767568
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495
(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 24747482
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
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3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(1,3-thiazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2905832) is 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QCZLIIUZRSIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S2/c20-15-5-7-16(8-6-15)28(25,26)23-12-14-4-2-1-3-13(14)11-17(23)18(24)22-19-21-9-10-27-19/h1-10,17H,11-12H2,(H,21,22,24).
What are the key properties of 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2905832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).