2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C22H17Cl2FN2O3S — CID 16552954

IUPAC2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C22H17Cl2FN2O3S/c23-16-5-8-21(20(25)11-16)26-22(28)18-12-17(6-7-19(18)24)31(29,30)27-10-9-14-3-1-2-4-15(14)13-27/h1-8,11-12H,9-10,13H2,(H,26,28)
InChIKeyIQWGMXLMYJKFOT-UHFFFAOYSA-N
MW479.36 g/mol
LogP5.13
Rot. Bonds4

About 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 16552954) has the molecular formula C22H17Cl2FN2O3S and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID16552954
Molecular FormulaC22H17Cl2FN2O3S
Molecular Weight479.36 g/mol
Exact Mass478.03
IUPAC Name2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C22H17Cl2FN2O3S/c23-16-5-8-21(20(25)11-16)26-22(28)18-12-17(6-7-19(18)24)31(29,30)27-10-9-14-3-1-2-4-15(14)13-27/h1-8,11-12H,9-10,13H2,(H,26,28)
InChIKeyIQWGMXLMYJKFOT-UHFFFAOYSA-N
XLogP5.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552751
3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
CID 18892858
N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55604009
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide
CID 4279790
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 16553055
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
CID 55646962
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16546265
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
2-fluoro-N-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)benzamide
CID 18893328

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 16552954) is 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(Nc1ccc(Cl)cc1F)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is IQWGMXLMYJKFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O3S/c23-16-5-8-21(20(25)11-16)26-22(28)18-12-17(6-7-19(18)24)31(29,30)27-10-9-14-3-1-2-4-15(14)13-27/h1-8,11-12H,9-10,13H2,(H,26,28).
What are the key properties of 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 479.36 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 16552954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).