(3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H12ClF3NO4S- — CID 2467695

IUPAC(3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C([O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3NO4S/c18-14-6-5-12(8-13(14)17(19,20)21)27(25,26)22-9-11-4-2-1-3-10(11)7-15(22)16(23)24/h1-6,8,15H,7,9H2,(H,23,24)/p-1/t15-/m1/s1
InChIKeyPFRUFBFGBMAVBB-OAHLLOKOSA-M
MW418.80 g/mol
LogP2.22
Rot. Bonds3

About (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

(3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2467695) has the molecular formula C17H12ClF3NO4S- and a molecular weight of 418.80 g/mol. Its IUPAC name is (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2467695
Molecular FormulaC17H12ClF3NO4S-
Molecular Weight418.80 g/mol
Exact Mass418.01
IUPAC Name(3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C([O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3NO4S/c18-14-6-5-12(8-13(14)17(19,20)21)27(25,26)22-9-11-4-2-1-3-10(11)7-15(22)16(23)24/h1-6,8,15H,7,9H2,(H,23,24)/p-1/t15-/m1/s1
InChIKeyPFRUFBFGBMAVBB-OAHLLOKOSA-M
XLogP2.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2384272
(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075334
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30397839
(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075331
N-[(2-chlorophenyl)methyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26363632
(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 49454428

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2467695) is (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C([O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is PFRUFBFGBMAVBB-OAHLLOKOSA-M. The full InChI is InChI=1S/C17H13ClF3NO4S/c18-14-6-5-12(8-13(14)17(19,20)21)27(25,26)22-9-11-4-2-1-3-10(11)7-15(22)16(23)24/h1-6,8,15H,7,9H2,(H,23,24)/p-1/t15-/m1/s1.
What are the key properties of (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 418.80 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2467695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).