N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C25H21ClF4N2O4S — CID 59585616

IUPACN-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(ccc(Cl)c3NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1
InChIInChI=1S/C25H21ClF4N2O4S/c1-36-17-4-6-18(7-5-17)37(34,35)32-11-10-19-16(14-32)3-9-21(26)24(19)31-23(33)13-15-2-8-20(22(27)12-15)25(28,29)30/h2-9,12H,10-11,13-14H2,1H3,(H,31,33)
InChIKeyGWJRPLKDASUVGG-UHFFFAOYSA-N
MW556.97 g/mol
LogP5.43
Rot. Bonds6

About N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585616) has the molecular formula C25H21ClF4N2O4S and a molecular weight of 556.97 g/mol. Its IUPAC name is N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585616
Molecular FormulaC25H21ClF4N2O4S
Molecular Weight556.97 g/mol
Exact Mass556.08
IUPAC NameN-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(ccc(Cl)c3NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1
InChIInChI=1S/C25H21ClF4N2O4S/c1-36-17-4-6-18(7-5-17)37(34,35)32-11-10-19-16(14-32)3-9-21(26)24(19)31-23(33)13-15-2-8-20(22(27)12-15)25(28,29)30/h2-9,12H,10-11,13-14H2,1H3,(H,31,33)
InChIKeyGWJRPLKDASUVGG-UHFFFAOYSA-N
XLogP5.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.97
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585926
4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 59585620
N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585938
N-[6-chloro-2-(2,2,2-trifluoroethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585873
N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585916
N-[6-chloro-2-(2-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585788
N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585776
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585725
N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585723
N-[6-chloro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585752
N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585534
N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585836

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 59585616) is N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is COc1ccc(S(=O)(=O)N2CCc3c(ccc(Cl)c3NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1.
What is the InChIKey of N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GWJRPLKDASUVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N2O4S/c1-36-17-4-6-18(7-5-17)37(34,35)32-11-10-19-16(14-32)3-9-21(26)24(19)31-23(33)13-15-2-8-20(22(27)12-15)25(28,29)30/h2-9,12H,10-11,13-14H2,1H3,(H,31,33).
What are the key properties of N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 556.97 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).