N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

C22H26FN3O3S — CID 55872711

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESCCC(CNS(=O)(=O)c1cc2c(cc1F)NC(=O)CC2)N1CCc2ccccc2C1
InChIInChI=1S/C22H26FN3O3S/c1-2-18(26-10-9-15-5-3-4-6-17(15)14-26)13-24-30(28,29)21-11-16-7-8-22(27)25-20(16)12-19(21)23/h3-6,11-12,18,24H,2,7-10,13-14H2,1H3,(H,25,27)
InChIKeyZZTIRRXOHDZWQP-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.83
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 55872711) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID55872711
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESCCC(CNS(=O)(=O)c1cc2c(cc1F)NC(=O)CC2)N1CCc2ccccc2C1
InChIInChI=1S/C22H26FN3O3S/c1-2-18(26-10-9-15-5-3-4-6-17(15)14-26)13-24-30(28,29)21-11-16-7-8-22(27)25-20(16)12-19(21)23/h3-6,11-12,18,24H,2,7-10,13-14H2,1H3,(H,25,27)
InChIKeyZZTIRRXOHDZWQP-UHFFFAOYSA-N
XLogP2.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 55872711) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is CCC(CNS(=O)(=O)c1cc2c(cc1F)NC(=O)CC2)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is ZZTIRRXOHDZWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-2-18(26-10-9-15-5-3-4-6-17(15)14-26)13-24-30(28,29)21-11-16-7-8-22(27)25-20(16)12-19(21)23/h3-6,11-12,18,24H,2,7-10,13-14H2,1H3,(H,25,27).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 431.53 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 55872711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).