4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide

C19H18ClF3N2O3S — CID 35811464

IUPAC4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClF3N2O3S/c20-17-6-5-15(11-16(17)19(21,22)23)29(27,28)24-9-7-18(26)25-10-8-13-3-1-2-4-14(13)12-25/h1-6,11,24H,7-10,12H2
InChIKeyVOFLRQKRVFYRIU-UHFFFAOYSA-N
MW446.88 g/mol
LogP3.61
Rot. Bonds5

About 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 35811464) has the molecular formula C19H18ClF3N2O3S and a molecular weight of 446.88 g/mol. Its IUPAC name is 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID35811464
Molecular FormulaC19H18ClF3N2O3S
Molecular Weight446.88 g/mol
Exact Mass446.07
IUPAC Name4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClF3N2O3S/c20-17-6-5-15(11-16(17)19(21,22)23)29(27,28)24-9-7-18(26)25-10-8-13-3-1-2-4-14(13)12-25/h1-6,11,24H,7-10,12H2
InChIKeyVOFLRQKRVFYRIU-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024505
4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119402275
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
4-chloro-N-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 78838120
4-chloro-N-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55519244
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 3242215
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110371057
1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
CID 110371073
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 24639635
N-tert-butyl-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78777743

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide (CID 35811464) is 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccccc2C1.
What is the InChIKey of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VOFLRQKRVFYRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3S/c20-17-6-5-15(11-16(17)19(21,22)23)29(27,28)24-9-7-18(26)25-10-8-13-3-1-2-4-14(13)12-25/h1-6,11,24H,7-10,12H2.
What are the key properties of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 446.88 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 35811464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).