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

C19H21FN2O3S — CID 110371057

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H21FN2O3S/c1-14-12-17(20)6-7-18(14)26(24,25)21-10-8-19(23)22-11-9-15-4-2-3-5-16(15)13-22/h2-7,12,21H,8-11,13H2,1H3
InChIKeyQRVYBVCXZYMBFV-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.39
Rot. Bonds5

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 110371057) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID110371057
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H21FN2O3S/c1-14-12-17(20)6-7-18(14)26(24,25)21-10-8-19(23)22-11-9-15-4-2-3-5-16(15)13-22/h2-7,12,21H,8-11,13H2,1H3
InChIKeyQRVYBVCXZYMBFV-UHFFFAOYSA-N
XLogP2.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110371060
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 35811464
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 3242215

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide (CID 110371057) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is QRVYBVCXZYMBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-14-12-17(20)6-7-18(14)26(24,25)21-10-8-19(23)22-11-9-15-4-2-3-5-16(15)13-22/h2-7,12,21H,8-11,13H2,1H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 376.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 110371057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).