2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H18FN3O3S2 — CID 4281540

IUPAC2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1
InChIInChI=1S/C20H18FN3O3S2/c1-13-11-22-20(28-13)23-19(25)17-10-14-6-2-3-7-15(14)12-24(17)29(26,27)18-9-5-4-8-16(18)21/h2-9,11,17H,10,12H2,1H3,(H,22,23,25)
InChIKeyGNPFXKZPFQYJJS-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.34
Rot. Bonds4

About 2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4281540) has the molecular formula C20H18FN3O3S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4281540
Molecular FormulaC20H18FN3O3S2
Molecular Weight431.51 g/mol
Exact Mass431.08
IUPAC Name2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1
InChIInChI=1S/C20H18FN3O3S2/c1-13-11-22-20(28-13)23-19(25)17-10-14-6-2-3-7-15(14)12-24(17)29(26,27)18-9-5-4-8-16(18)21/h2-9,11,17H,10,12H2,1H3,(H,22,23,25)
InChIKeyGNPFXKZPFQYJJS-UHFFFAOYSA-N
XLogP3.34
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.34
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-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4281540) is 2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1.
What is the InChIKey of 2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GNPFXKZPFQYJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S2/c1-13-11-22-20(28-13)23-19(25)17-10-14-6-2-3-7-15(14)12-24(17)29(26,27)18-9-5-4-8-16(18)21/h2-9,11,17H,10,12H2,1H3,(H,22,23,25).
What are the key properties of 2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 3.34, 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-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4281540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).