4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide

C24H32N2O3S — CID 155125288

IUPAC4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(S(=O)(=O)NC3CCC3)cc2)N1
InChIInChI=1S/C24H32N2O3S/c1-3-4-6-20-15-18-16-21(29-2)11-14-23(18)24(25-20)17-9-12-22(13-10-17)30(27,28)26-19-7-5-8-19/h9-14,16,19-20,24-26H,3-8,15H2,1-2H3/t20-,24-/m0/s1
InChIKeyQLFMKNJANHYLOM-RDPSFJRHSA-N
MW428.60 g/mol
LogP4.32
Rot. Bonds8

About 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide

4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide (PubChem CID 155125288) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide
PubChem CID155125288
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(S(=O)(=O)NC3CCC3)cc2)N1
InChIInChI=1S/C24H32N2O3S/c1-3-4-6-20-15-18-16-21(29-2)11-14-23(18)24(25-20)17-9-12-22(13-10-17)30(27,28)26-19-7-5-8-19/h9-14,16,19-20,24-26H,3-8,15H2,1-2H3/t20-,24-/m0/s1
InChIKeyQLFMKNJANHYLOM-RDPSFJRHSA-N
XLogP4.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide (CID 155125288) is 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide is CCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(S(=O)(=O)NC3CCC3)cc2)N1.
What is the InChIKey of 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide?
The InChIKey is QLFMKNJANHYLOM-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-3-4-6-20-15-18-16-21(29-2)11-14-23(18)24(25-20)17-9-12-22(13-10-17)30(27,28)26-19-7-5-8-19/h9-14,16,19-20,24-26H,3-8,15H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide?
4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide has a molecular weight of 428.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide is sourced from PubChem (CID 155125288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).