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

C21H20ClN3O3S2 — CID 11225006

IUPAC3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C21H20ClN3O3S2/c1-14-18(22)7-4-8-19(14)30(27,28)24-21-23-17(13-29-21)11-20(26)25-10-9-15-5-2-3-6-16(15)12-25/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyXXJRBYRRYDXBAK-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.03
Rot. Bonds5

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

3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 11225006) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID11225006
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC Name3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C21H20ClN3O3S2/c1-14-18(22)7-4-8-19(14)30(27,28)24-21-23-17(13-29-21)11-20(26)25-10-9-15-5-2-3-6-16(15)12-25/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyXXJRBYRRYDXBAK-UHFFFAOYSA-N
XLogP4.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 11225006) is 3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1.
What is the InChIKey of 3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is XXJRBYRRYDXBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c1-14-18(22)7-4-8-19(14)30(27,28)24-21-23-17(13-29-21)11-20(26)25-10-9-15-5-2-3-6-16(15)12-25/h2-8,13H,9-12H2,1H3,(H,23,24).
What are the key properties of 3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 462.00 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11225006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).