3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide

C23H21FN2O4S — CID 23958771

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C23H21FN2O4S/c1-30-20-9-7-19(8-10-20)25-23(27)17-6-11-21(24)22(14-17)31(28,29)26-13-12-16-4-2-3-5-18(16)15-26/h2-11,14H,12-13,15H2,1H3,(H,25,27)
InChIKeyKOBAWWRLMTWDLD-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.83
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide (PubChem CID 23958771) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide
PubChem CID23958771
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C23H21FN2O4S/c1-30-20-9-7-19(8-10-20)25-23(27)17-6-11-21(24)22(14-17)31(28,29)26-13-12-16-4-2-3-5-18(16)15-26/h2-11,14H,12-13,15H2,1H3,(H,25,27)
InChIKeyKOBAWWRLMTWDLD-UHFFFAOYSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide
CID 3526073
4-fluoro-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647831
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride
CID 126479373
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
N-[4-(2,3-dihydroindol-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55731562
4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzamide
CID 3900214
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-bromo-N-(4-methoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1127122
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109087925

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide (CID 23958771) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide?
The InChIKey is KOBAWWRLMTWDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-30-20-9-7-19(8-10-20)25-23(27)17-6-11-21(24)22(14-17)31(28,29)26-13-12-16-4-2-3-5-18(16)15-26/h2-11,14H,12-13,15H2,1H3,(H,25,27).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide has a molecular weight of 440.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 23958771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).