2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid

C32H35Cl2N3O6S — CID 137389943

About 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid

2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid (PubChem CID 137389943) has the molecular formula C32H35Cl2N3O6S and a molecular weight of 660.62 g/mol. Its IUPAC name is 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid
• PubChem CID: 137389943
• Molecular Formula: C32H35Cl2N3O6S
• Molecular Weight: 660.62 g/mol
• Exact Mass: 659.16
• IUPAC Name: 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid
• SMILES: CS(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](CNOCc2ccc(OCC(=O)O)cc2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H35Cl2N3O6S/c1-44(41)36-28-8-4-5-9-29(28)37-31(25-15-12-21(33)16-27(25)34)26(23-6-2-3-7-24(23)32(37)40)17-35-43-18-20-10-13-22(14-11-20)42-19-30(38)39/h2-3,6-7,10-16,26,28-29,31,35-36H,4-5,8-9,17-19H2,1H3,(H,38,39)/t26-,28+,29+,31+,44?/m1/s1
• InChIKey: CZEZXYRZYURJNQ-ZMHYGEBJSA-N
• XLogP: 5.65
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid (CID 137389943) is 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid is CS(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](CNOCc2ccc(OCC(=O)O)cc2)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid?

The InChIKey is CZEZXYRZYURJNQ-ZMHYGEBJSA-N. The full InChI is InChI=1S/C32H35Cl2N3O6S/c1-44(41)36-28-8-4-5-9-29(28)37-31(25-15-12-21(33)16-27(25)34)26(23-6-2-3-7-24(23)32(37)40)17-35-43-18-20-10-13-22(14-11-20)42-19-30(38)39/h2-3,6-7,10-16,26,28-29,31,35-36H,4-5,8-9,17-19H2,1H3,(H,38,39)/t26-,28+,29+,31+,44?/m1/s1.

What are the key properties of 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid?

2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid has a molecular weight of 660.62 g/mol, XLogP of 5.65, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid is sourced from PubChem (CID 137389943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).