3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide

C24H23FN2O3S — CID 3526073

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide
SMILESCCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H23FN2O3S/c1-2-17-7-5-6-10-22(17)26-24(28)19-11-12-21(25)23(15-19)31(29,30)27-14-13-18-8-3-4-9-20(18)16-27/h3-12,15H,2,13-14,16H2,1H3,(H,26,28)
InChIKeyXUZYCBSTYQFONX-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.39
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide (PubChem CID 3526073) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide
PubChem CID3526073
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide
SMILESCCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H23FN2O3S/c1-2-17-7-5-6-10-22(17)26-24(28)19-11-12-21(25)23(15-19)31(29,30)27-14-13-18-8-3-4-9-20(18)16-27/h3-12,15H,2,13-14,16H2,1H3,(H,26,28)
InChIKeyXUZYCBSTYQFONX-UHFFFAOYSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 23958771
N-(2-benzylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37024629
N-(2,6-diethylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2161635
N-(2-ethylsulfonylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55613673
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55610726
N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
CID 18892858
N-(2-ethoxyphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2302190
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
CID 109259767
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide
CID 27377352
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-fluorophenyl)benzamide
CID 109047920
1-[5-[(2-ethoxyphenyl)carbamoyl]-2-fluorophenyl]sulfonylpiperidine-4-carboxamide
CID 5058623

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide (CID 3526073) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide is CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide?
The InChIKey is XUZYCBSTYQFONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-2-17-7-5-6-10-22(17)26-24(28)19-11-12-21(25)23(15-19)31(29,30)27-14-13-18-8-3-4-9-20(18)16-27/h3-12,15H,2,13-14,16H2,1H3,(H,26,28).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide has a molecular weight of 438.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide is sourced from PubChem (CID 3526073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).