4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide

C20H18ClN3O3S2 — CID 16827144

IUPAC4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H18ClN3O3S2/c21-16-5-7-18(8-6-16)29(26,27)23-20-22-17(13-28-20)11-19(25)24-10-9-14-3-1-2-4-15(14)12-24/h1-8,13H,9-12H2,(H,22,23)
InChIKeyNHBFGRDAMGJRBC-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.72
Rot. Bonds5

About 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide

4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 16827144) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID16827144
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Name4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H18ClN3O3S2/c21-16-5-7-18(8-6-16)29(26,27)23-20-22-17(13-28-20)11-19(25)24-10-9-14-3-1-2-4-15(14)12-24/h1-8,13H,9-12H2,(H,22,23)
InChIKeyNHBFGRDAMGJRBC-UHFFFAOYSA-N
XLogP3.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-2-methyl-N-(4-(2-(4-methyl-1-piperazinyl)-2-oxoethyl)-1,3-thiazol-2-yl)benzenesulfonamide
CID 6918651
BVT 2733 hydrochloride
CID 6918650
2-(2-(3-chloro-2-methylphenylsulfonamido)thiazol-4-yl)-N,N-diethylacetamide
CID 6918663
1-(4-chlorophenyl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 4114795
4-fluoro-N-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1,3-thiazol-2-yl}benzene-1-sulfonamide
CID 27376767
3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 155553380
3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 155567113
1-(4-chlorobenzenesulfonyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16804454
4-chloro-N-(4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)thiazol-2-yl)benzamide
CID 18567924
2-(2-(4-chlorophenylsulfonamido)thiazol-4-yl)-N-(m-tolyl)acetamide
CID 18571922
N-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1,3-thiazol-2-yl}benzenesulfonamide
CID 27376702
2-{2-[(4-Methanesulfonylphenyl)amino]-1,3-thiazol-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 27378027

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 16827144) is 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide is O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N1CCc2ccccc2C1.
What is the InChIKey of 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is NHBFGRDAMGJRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c21-16-5-7-18(8-6-16)29(26,27)23-20-22-17(13-28-20)11-19(25)24-10-9-14-3-1-2-4-15(14)12-24/h1-8,13H,9-12H2,(H,22,23).
What are the key properties of 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 447.97 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 16827144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).