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

C19H16FN3O3S2 — CID 3948090

IUPAC2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C19H16FN3O3S2/c20-15-7-3-4-8-17(15)28(25,26)23-12-14-6-2-1-5-13(14)11-16(23)18(24)22-19-21-9-10-27-19/h1-10,16H,11-12H2,(H,21,22,24)
InChIKeyAPTRVKHDWFKEMM-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.04
Rot. Bonds4

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

2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3948090) has the molecular formula C19H16FN3O3S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3948090
Molecular FormulaC19H16FN3O3S2
Molecular Weight417.49 g/mol
Exact Mass417.06
IUPAC Name2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C19H16FN3O3S2/c20-15-7-3-4-8-17(15)28(25,26)23-12-14-6-2-1-5-13(14)11-16(23)18(24)22-19-21-9-10-27-19/h1-10,16H,11-12H2,(H,21,22,24)
InChIKeyAPTRVKHDWFKEMM-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3948090) is 2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is APTRVKHDWFKEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S2/c20-15-7-3-4-8-17(15)28(25,26)23-12-14-6-2-1-5-13(14)11-16(23)18(24)22-19-21-9-10-27-19/h1-10,16H,11-12H2,(H,21,22,24).
What are the key properties of 2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2-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-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3948090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).