N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide

C35H44ClN3O5S — CID 58437664

About N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide

N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide (PubChem CID 58437664) has the molecular formula C35H44ClN3O5S and a molecular weight of 654.27 g/mol. Its IUPAC name is N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide
• PubChem CID: 58437664
• Molecular Formula: C35H44ClN3O5S
• Molecular Weight: 654.27 g/mol
• Exact Mass: 653.27
• IUPAC Name: N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C35H44ClN3O5S/c1-6-45(41,42)37-28-13-7-24(8-14-28)22-38(4)29-15-17-30(18-16-29)39-34(40)20-26-19-32(43-5)33(44-23(2)3)21-31(26)35(39)25-9-11-27(36)12-10-25/h9-12,15-19,21,23-24,28,35,37H,6-8,13-14,20,22H2,1-5H3/t24?,28?,35-/m0/s1
• InChIKey: FPWSFUFCSLSDIQ-XQRHMPERSA-N
• XLogP: 6.75
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.27
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide?

The IUPAC name of N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide (CID 58437664) is N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide.

What is the SMILES notation for N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide?

The canonical SMILES for N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide is CCS(=O)(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.

What is the InChIKey of N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide?

The InChIKey is FPWSFUFCSLSDIQ-XQRHMPERSA-N. The full InChI is InChI=1S/C35H44ClN3O5S/c1-6-45(41,42)37-28-13-7-24(8-14-28)22-38(4)29-15-17-30(18-16-29)39-34(40)20-26-19-32(43-5)33(44-23(2)3)21-31(26)35(39)25-9-11-27(36)12-10-25/h9-12,15-19,21,23-24,28,35,37H,6-8,13-14,20,22H2,1-5H3/t24?,28?,35-/m0/s1.

What are the key properties of N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide?

N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide has a molecular weight of 654.27 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide is sourced from PubChem (CID 58437664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).