(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C23H24Cl2N2O5S — CID 59478269

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H24Cl2N2O5S/c1-33(31,32)26-18-8-4-5-9-19(18)27-21(16-11-10-13(24)12-17(16)25)20(23(29)30)14-6-2-3-7-15(14)22(27)28/h2-3,6-7,10-12,18-21,26H,4-5,8-9H2,1H3,(H,29,30)/t18-,19-,20+,21-/m0/s1
InChIKeyLLSPTPFFQKJRNW-BURNTYAHSA-N
MW511.43 g/mol
LogP4.22
Rot. Bonds5

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 59478269) has the molecular formula C23H24Cl2N2O5S and a molecular weight of 511.43 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID59478269
Molecular FormulaC23H24Cl2N2O5S
Molecular Weight511.43 g/mol
Exact Mass510.08
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H24Cl2N2O5S/c1-33(31,32)26-18-8-4-5-9-19(18)27-21(16-11-10-13(24)12-17(16)25)20(23(29)30)14-6-2-3-7-15(14)22(27)28/h2-3,6-7,10-12,18-21,26H,4-5,8-9H2,1H3,(H,29,30)/t18-,19-,20+,21-/m0/s1
InChIKeyLLSPTPFFQKJRNW-BURNTYAHSA-N
XLogP4.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 59478269) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is LLSPTPFFQKJRNW-BURNTYAHSA-N. The full InChI is InChI=1S/C23H24Cl2N2O5S/c1-33(31,32)26-18-8-4-5-9-19(18)27-21(16-11-10-13(24)12-17(16)25)20(23(29)30)14-6-2-3-7-15(14)22(27)28/h2-3,6-7,10-12,18-21,26H,4-5,8-9H2,1H3,(H,29,30)/t18-,19-,20+,21-/m0/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 511.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 59478269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).