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

C19H19N3O3S2 — CID 3235747

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NCC(=O)N3CCc4ccccc4C3)cc2s1
InChIInChI=1S/C19H19N3O3S2/c1-13-21-17-7-6-16(10-18(17)26-13)27(24,25)20-11-19(23)22-9-8-14-4-2-3-5-15(14)12-22/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyCDNLHKQXMWPYDP-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.47
Rot. Bonds4

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 3235747) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
PubChem CID3235747
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NCC(=O)N3CCc4ccccc4C3)cc2s1
InChIInChI=1S/C19H19N3O3S2/c1-13-21-17-7-6-16(10-18(17)26-13)27(24,25)20-11-19(23)22-9-8-14-4-2-3-5-15(14)12-22/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyCDNLHKQXMWPYDP-UHFFFAOYSA-N
XLogP2.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide
CID 3245703
2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 3239139
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370914
4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 110370945
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethylbenzenesulfonamide
CID 110370913
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 110370938
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110370943
N-benzyl-N-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6620438
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 23603157
N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 23603180
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide (CID 3235747) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCc4ccccc4C3)cc2s1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is CDNLHKQXMWPYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-13-21-17-7-6-16(10-18(17)26-13)27(24,25)20-11-19(23)22-9-8-14-4-2-3-5-15(14)12-22/h2-7,10,20H,8-9,11-12H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 401.51 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 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]-2-methyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 3235747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).