(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H18ClFN2O3S — CID 95075331

IUPAC(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFN2O3S/c23-17-8-10-20(11-9-17)30(28,29)26-14-16-5-2-1-4-15(16)12-21(26)22(27)25-19-7-3-6-18(24)13-19/h1-11,13,21H,12,14H2,(H,25,27)/t21-/m1/s1
InChIKeyFMDWFPDUXYWVDA-OAQYLSRUSA-N
MW444.92 g/mol
LogP4.23
Rot. Bonds4

About (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95075331) has the molecular formula C22H18ClFN2O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95075331
Molecular FormulaC22H18ClFN2O3S
Molecular Weight444.92 g/mol
Exact Mass444.07
IUPAC Name(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFN2O3S/c23-17-8-10-20(11-9-17)30(28,29)26-14-16-5-2-1-4-15(16)12-21(26)22(27)25-19-7-3-6-18(24)13-19/h1-11,13,21H,12,14H2,(H,25,27)/t21-/m1/s1
InChIKeyFMDWFPDUXYWVDA-OAQYLSRUSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(2S)-1-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)piperidine-2-carboxamide
CID 92887679
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47007269
(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2415548
(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1129371
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22581828
(3S)-N-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2377439

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95075331) is (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1cccc(F)c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FMDWFPDUXYWVDA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S/c23-17-8-10-20(11-9-17)30(28,29)26-14-16-5-2-1-4-15(16)12-21(26)22(27)25-19-7-3-6-18(24)13-19/h1-11,13,21H,12,14H2,(H,25,27)/t21-/m1/s1.
What are the key properties of (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).