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

C20H19N3O3S2 — CID 3744337

IUPAC2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H19N3O3S2/c1-14-6-8-17(9-7-14)28(25,26)23-13-16-5-3-2-4-15(16)12-18(23)19(24)22-20-21-10-11-27-20/h2-11,18H,12-13H2,1H3,(H,21,22,24)
InChIKeyKORQQLPZJVYQLQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.21
Rot. Bonds4

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

2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3744337) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3744337
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H19N3O3S2/c1-14-6-8-17(9-7-14)28(25,26)23-13-16-5-3-2-4-15(16)12-18(23)19(24)22-20-21-10-11-27-20/h2-11,18H,12-13H2,1H3,(H,21,22,24)
InChIKeyKORQQLPZJVYQLQ-UHFFFAOYSA-N
XLogP3.21
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(thiazol-2-yl)-1-tosylpyrrolidine-2-carboxamide
CID 3739028
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CID 25069589
(2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
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
6-[(4-methylphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)hexanamide
CID 647437
4-(Cyclohexylmethyl-sulfamoyl)-N-thiazol-2-yl-benzamide
CID 652627
4-(piperidin-1-ylsulfonyl)-N-(thiazol-2-yl)benzamide
CID 1158565
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-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3744337) is 2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KORQQLPZJVYQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-14-6-8-17(9-7-14)28(25,26)23-13-16-5-3-2-4-15(16)12-18(23)19(24)22-20-21-10-11-27-20/h2-11,18H,12-13H2,1H3,(H,21,22,24).
What are the key properties of 2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3744337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).