4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide

C20H26N2O4S — CID 11429236

IUPAC4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCc3cc(OC)ccc3C2)cc1
InChIInChI=1S/C20H26N2O4S/c1-25-18-6-8-20(9-7-18)27(23,24)21-11-3-12-22-13-10-16-14-19(26-2)5-4-17(16)15-22/h4-9,14,21H,3,10-13,15H2,1-2H3
InChIKeyISHVQSMPOCPVLT-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.43
Rot. Bonds8

About 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide

4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (PubChem CID 11429236) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
PubChem CID11429236
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCc3cc(OC)ccc3C2)cc1
InChIInChI=1S/C20H26N2O4S/c1-25-18-6-8-20(9-7-18)27(23,24)21-11-3-12-22-13-10-16-14-19(26-2)5-4-17(16)15-22/h4-9,14,21H,3,10-13,15H2,1-2H3
InChIKeyISHVQSMPOCPVLT-UHFFFAOYSA-N
XLogP2.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (CID 11429236) is 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCc3cc(OC)ccc3C2)cc1.
What is the InChIKey of 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The InChIKey is ISHVQSMPOCPVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-25-18-6-8-20(9-7-18)27(23,24)21-11-3-12-22-13-10-16-14-19(26-2)5-4-17(16)15-22/h4-9,14,21H,3,10-13,15H2,1-2H3.
What are the key properties of 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide has a molecular weight of 390.51 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 11429236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).