N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea

C78H103Cl12N9O19S3 — CID 157182404

About N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea (PubChem CID 157182404) has the molecular formula C78H103Cl12N9O19S3 and a molecular weight of 1992.36 g/mol. Its IUPAC name is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea
• PubChem CID: 157182404
• Molecular Formula: C78H103Cl12N9O19S3
• Molecular Weight: 1992.36 g/mol
• Exact Mass: 1985.28
• IUPAC Name: N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea
• SMILES: CCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.CCOCCOCCOCCNS(=O)(=O)c1ccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCOCCN)cc2)C1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
• InChI: InChI=1S/C27H38Cl2N4O6S.C24H33Cl2N3O5S.C24H32Cl2N2O5S.C3Cl6O3/c1-3-30-27(34)31-8-10-37-12-14-39-15-13-38-11-9-32-40(35,36)22-6-4-20(5-7-22)24-18-33(2)19-25-23(24)16-21(28)17-26(25)29;1-29-16-22(21-14-19(25)15-24(26)23(21)17-29)18-2-4-20(5-3-18)35(30,31)28-7-9-33-11-13-34-12-10-32-8-6-27;1-3-31-10-11-33-13-12-32-9-8-27-34(29,30)20-6-4-18(5-7-20)22-16-28(2)17-23-21(22)14-19(25)15-24(23)26;4-2(5,6)11-1(10)12-3(7,8)9/h4-7,16-17,24,32H,3,8-15,18-19H2,1-2H3,(H2,30,31,34);2-5,14-15,22,28H,6-13,16-17,27H2,1H3;4-7,14-15,22,27H,3,8-13,16-17H2,1-2H3;/t24-;2*22-;/m000./s1
• InChIKey: AOSJJIXHVXCGLH-LGFIZHLVSA-N
• XLogP: 13.79
• TPSA: 333.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.36
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea?

The IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea (CID 157182404) is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea.

What is the SMILES notation for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea?

The canonical SMILES for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea is CCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.CCOCCOCCOCCNS(=O)(=O)c1ccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCOCCN)cc2)C1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.

What is the InChIKey of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea?

The InChIKey is AOSJJIXHVXCGLH-LGFIZHLVSA-N. The full InChI is InChI=1S/C27H38Cl2N4O6S.C24H33Cl2N3O5S.C24H32Cl2N2O5S.C3Cl6O3/c1-3-30-27(34)31-8-10-37-12-14-39-15-13-38-11-9-32-40(35,36)22-6-4-20(5-7-22)24-18-33(2)19-25-23(24)16-21(28)17-26(25)29;1-29-16-22(21-14-19(25)15-24(26)23(21)17-29)18-2-4-20(5-3-18)35(30,31)28-7-9-33-11-13-34-12-10-32-8-6-27;1-3-31-10-11-33-13-12-32-9-8-27-34(29,30)20-6-4-18(5-7-20)22-16-28(2)17-23-21(22)14-19(25)15-24(23)26;4-2(5,6)11-1(10)12-3(7,8)9/h4-7,16-17,24,32H,3,8-15,18-19H2,1-2H3,(H2,30,31,34);2-5,14-15,22,28H,6-13,16-17,27H2,1H3;4-7,14-15,22,27H,3,8-13,16-17H2,1-2H3;/t24-;2*22-;/m000./s1.

What are the key properties of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea?

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea has a molecular weight of 1992.36 g/mol, XLogP of 13.79, 43 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea is sourced from PubChem (CID 157182404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).