N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide

C20H21N3O3S2 — CID 3245703

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc4C3)cc2s1
InChIInChI=1S/C20H21N3O3S2/c1-14-21-18-8-7-17(11-19(18)27-14)28(25,26)22(2)13-20(24)23-10-9-15-5-3-4-6-16(15)12-23/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyYXEMRSDIVTVVBW-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.81
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 3245703) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide
PubChem CID3245703
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc4C3)cc2s1
InChIInChI=1S/C20H21N3O3S2/c1-14-21-18-8-7-17(11-19(18)27-14)28(25,26)22(2)13-20(24)23-10-9-15-5-3-4-6-16(15)12-23/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyYXEMRSDIVTVVBW-UHFFFAOYSA-N
XLogP2.81
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 3235747
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 20944877
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-(3-methylbutyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889174
N-(2,5-dimethylphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889170
N-(3-chloro-4-methylphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889188
2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 20889191
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438925
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone
CID 36966243
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71790234

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide (CID 3245703) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc4C3)cc2s1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is YXEMRSDIVTVVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-21-18-8-7-17(11-19(18)27-14)28(25,26)22(2)13-20(24)23-10-9-15-5-3-4-6-16(15)12-23/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 415.54 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 3245703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).