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

C22H17ClF2N2O3S — CID 16552751

IUPAC2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1ccc(F)cc1F)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C22H17ClF2N2O3S/c23-19-7-6-17(12-18(19)22(28)26-21-8-5-16(24)11-20(21)25)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)
InChIKeyGISUXTWALAGOPM-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.62
Rot. Bonds4

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

2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 16552751) has the molecular formula C22H17ClF2N2O3S and a molecular weight of 462.91 g/mol. Its IUPAC name is 2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID16552751
Molecular FormulaC22H17ClF2N2O3S
Molecular Weight462.91 g/mol
Exact Mass462.06
IUPAC Name2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1ccc(F)cc1F)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C22H17ClF2N2O3S/c23-19-7-6-17(12-18(19)22(28)26-21-8-5-16(24)11-20(21)25)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)
InChIKeyGISUXTWALAGOPM-UHFFFAOYSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55604009
3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
CID 18892858
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
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide
CID 4279790
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-(2,4-difluoroanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801192
2-fluoro-N-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)benzamide
CID 18893328

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of 2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 16552751) is 2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for 2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for 2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(Nc1ccc(F)cc1F)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is GISUXTWALAGOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O3S/c23-19-7-6-17(12-18(19)22(28)26-21-8-5-16(24)11-20(21)25)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-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 462.91 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 16552751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).