3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

C18H18ClFN2O3S — CID 16943813

IUPAC3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C18H18ClFN2O3S/c1-2-18(23)22-8-7-12-3-4-14(9-13(12)11-22)21-26(24,25)15-5-6-17(20)16(19)10-15/h3-6,9-10,21H,2,7-8,11H2,1H3
InChIKeyXAUNGBXNCVOYBK-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.57
Rot. Bonds4

About 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16943813) has the molecular formula C18H18ClFN2O3S and a molecular weight of 396.87 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16943813
Molecular FormulaC18H18ClFN2O3S
Molecular Weight396.87 g/mol
Exact Mass396.07
IUPAC Name3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C18H18ClFN2O3S/c1-2-18(23)22-8-7-12-3-4-14(9-13(12)11-22)21-26(24,25)15-5-6-17(20)16(19)10-15/h3-6,9-10,21H,2,7-8,11H2,1H3
InChIKeyXAUNGBXNCVOYBK-UHFFFAOYSA-N
XLogP3.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943864
methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779333
1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16943876
2,5-dichloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942977
3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide
CID 16944237
2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
CID 82022988
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
CID 16943714
2,4-dimethoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943836
N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
CID 16943946

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16943813) is 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is CCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1.
What is the InChIKey of 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is XAUNGBXNCVOYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3S/c1-2-18(23)22-8-7-12-3-4-14(9-13(12)11-22)21-26(24,25)15-5-6-17(20)16(19)10-15/h3-6,9-10,21H,2,7-8,11H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 396.87 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 16943813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).