N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide

C48H64Cl4N8O10S2 — CID 158452995

IUPACN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN)c2)C1.CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])c2)C1
InChIInChI=1S/C24H31Cl2N5O5S.C24H33Cl2N3O5S/c1-31-16-22(21-14-19(25)15-24(26)23(21)17-31)18-3-2-4-20(13-18)37(32,33)29-6-8-35-10-12-36-11-9-34-7-5-28-30-27;1-29-16-22(21-14-19(25)15-24(26)23(21)17-29)18-3-2-4-20(13-18)35(30,31)28-6-8-33-10-12-34-11-9-32-7-5-27/h2-4,13-15,22,29H,5-12,16-17H2,1H3;2-4,13-15,22,28H,5-12,16-17,27H2,1H3/t2*22-/m00/s1
InChIKeyHEFNTZJEHFEARW-DKHSGRLGSA-N
MW1119.03 g/mol
LogP7.07
Rot. Bonds29

About N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide (PubChem CID 158452995) has the molecular formula C48H64Cl4N8O10S2 and a molecular weight of 1119.03 g/mol. Its IUPAC name is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide
PubChem CID158452995
Molecular FormulaC48H64Cl4N8O10S2
Molecular Weight1119.03 g/mol
Exact Mass1116.29
IUPAC NameN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN)c2)C1.CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])c2)C1
InChIInChI=1S/C24H31Cl2N5O5S.C24H33Cl2N3O5S/c1-31-16-22(21-14-19(25)15-24(26)23(21)17-31)18-3-2-4-20(13-18)37(32,33)29-6-8-35-10-12-36-11-9-34-7-5-28-30-27;1-29-16-22(21-14-19(25)15-24(26)23(21)17-29)18-3-2-4-20(13-18)35(30,31)28-6-8-33-10-12-34-11-9-32-7-5-27/h2-4,13-15,22,29H,5-12,16-17H2,1H3;2-4,13-15,22,28H,5-12,16-17,27H2,1H3/t2*22-/m00/s1
InChIKeyHEFNTZJEHFEARW-DKHSGRLGSA-N
XLogP7.07
TPSA228.98 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.03
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide
CID 89095472
3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide
CID 90041157
3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1,1-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]urea
CID 118934032
1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
CID 78122784
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide
CID 89095473
2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine
CID 159647661
(2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
CID 118218220
2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
CID 142709942
2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide
CID 142709945
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]urea
CID 86699381
2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide
CID 175691010
tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium
CID 86274691

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide?
The IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide (CID 158452995) is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN)c2)C1.CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])c2)C1.
What is the InChIKey of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide?
The InChIKey is HEFNTZJEHFEARW-DKHSGRLGSA-N. The full InChI is InChI=1S/C24H31Cl2N5O5S.C24H33Cl2N3O5S/c1-31-16-22(21-14-19(25)15-24(26)23(21)17-31)18-3-2-4-20(13-18)37(32,33)29-6-8-35-10-12-36-11-9-34-7-5-28-30-27;1-29-16-22(21-14-19(25)15-24(26)23(21)17-29)18-3-2-4-20(13-18)35(30,31)28-6-8-33-10-12-34-11-9-32-7-5-27/h2-4,13-15,22,29H,5-12,16-17H2,1H3;2-4,13-15,22,28H,5-12,16-17,27H2,1H3/t2*22-/m00/s1.
What are the key properties of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide?
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide has a molecular weight of 1119.03 g/mol, XLogP of 7.07, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 158452995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).