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

C22H18ClFN2O3S — CID 18892858

IUPAC3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C22H18ClFN2O3S/c23-18-7-3-6-16(12-18)22(27)25-21-9-8-19(13-20(21)24)30(28,29)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27)
InChIKeyFAFMBVYYWBOOMH-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.48
Rot. Bonds4

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

3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide (PubChem CID 18892858) has the molecular formula C22H18ClFN2O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
PubChem CID18892858
Molecular FormulaC22H18ClFN2O3S
Molecular Weight444.92 g/mol
Exact Mass444.07
IUPAC Name3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C22H18ClFN2O3S/c23-18-7-3-6-16(12-18)22(27)25-21-9-8-19(13-20(21)24)30(28,29)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27)
InChIKeyFAFMBVYYWBOOMH-UHFFFAOYSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552751
N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 39753707
3-chloro-N-[2-fluoro-4-[(2-fluorophenyl)sulfamoyl]phenyl]benzamide
CID 18892781
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907244
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide
CID 4279790
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801192
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide
CID 3526073
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
N-[4-(butan-2-ylsulfamoyl)-2-fluorophenyl]-3-chlorobenzamide
CID 18892739

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide (CID 18892858) is 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1F)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide?
The InChIKey is FAFMBVYYWBOOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S/c23-18-7-3-6-16(12-18)22(27)25-21-9-8-19(13-20(21)24)30(28,29)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27).
What are the key properties of 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide?
3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide has a molecular weight of 444.92 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide is sourced from PubChem (CID 18892858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).