N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide

C21H20FN3O3S2 — CID 27376767

IUPACN-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESO=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C21H20FN3O3S2/c22-17-5-8-19(9-6-17)30(27,28)24-21-23-18(14-29-21)7-10-20(26)25-12-11-15-3-1-2-4-16(15)13-25/h1-6,8-9,14H,7,10-13H2,(H,23,24)
InChIKeyBDFUJEILQJWNOO-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.60
Rot. Bonds6

About N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide

N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 27376767) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
PubChem CID27376767
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC NameN-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESO=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C21H20FN3O3S2/c22-17-5-8-19(9-6-17)30(27,28)24-21-23-18(14-29-21)7-10-20(26)25-12-11-15-3-1-2-4-16(15)13-25/h1-6,8-9,14H,7,10-13H2,(H,23,24)
InChIKeyBDFUJEILQJWNOO-UHFFFAOYSA-N
XLogP3.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide (CID 27376767) is N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide is O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is BDFUJEILQJWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c22-17-5-8-19(9-6-17)30(27,28)24-21-23-18(14-29-21)7-10-20(26)25-12-11-15-3-1-2-4-16(15)13-25/h1-6,8-9,14H,7,10-13H2,(H,23,24).
What are the key properties of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 27376767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).