2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C24H21ClFNO4S — CID 58955018

IUPAC2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C2C(=O)O
InChIInChI=1S/C24H21ClFNO4S/c1-2-15-7-12-21(26)22-20(15)13-14-27(23(22)24(28)29)32(30,31)19-10-5-17(6-11-19)16-3-8-18(25)9-4-16/h3-12,23H,2,13-14H2,1H3,(H,28,29)
InChIKeyFZKYYMFCPWSUPG-UHFFFAOYSA-N
MW473.95 g/mol
LogP5.08
Rot. Bonds5

About 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58955018) has the molecular formula C24H21ClFNO4S and a molecular weight of 473.95 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58955018
Molecular FormulaC24H21ClFNO4S
Molecular Weight473.95 g/mol
Exact Mass473.09
IUPAC Name2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C2C(=O)O
InChIInChI=1S/C24H21ClFNO4S/c1-2-15-7-12-21(26)22-20(15)13-14-27(23(22)24(28)29)32(30,31)19-10-5-17(6-11-19)16-3-8-18(25)9-4-16/h3-12,23H,2,13-14H2,1H3,(H,28,29)
InChIKeyFZKYYMFCPWSUPG-UHFFFAOYSA-N
XLogP5.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.95
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955086
(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 58955057
2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 87788988
[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69441033
8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 66879081
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
(2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 59150844
2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23523883
1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 59655971
N-hydroxy-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxamide
CID 25118880
1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 84834429
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58955018) is 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C2C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is FZKYYMFCPWSUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO4S/c1-2-15-7-12-21(26)22-20(15)13-14-27(23(22)24(28)29)32(30,31)19-10-5-17(6-11-19)16-3-8-18(25)9-4-16/h3-12,23H,2,13-14H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 473.95 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58955018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).