N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide

C24H26N2O4S — CID 10717871

IUPACN-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1NS(=O)(=O)c1ccc(C)cc1)NCC2
InChIInChI=1S/C24H26N2O4S/c1-16-8-10-18(11-9-16)31(27,28)26-21-7-5-4-6-19(21)24-20-15-23(30-3)22(29-2)14-17(20)12-13-25-24/h4-11,14-15,24-26H,12-13H2,1-3H3/t24-/m1/s1
InChIKeyJMQVKQAUNXKVDI-XMMPIXPASA-N
MW438.55 g/mol
LogP4.05
Rot. Bonds6

About N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide

N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 10717871) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID10717871
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC NameN-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1NS(=O)(=O)c1ccc(C)cc1)NCC2
InChIInChI=1S/C24H26N2O4S/c1-16-8-10-18(11-9-16)31(27,28)26-21-7-5-4-6-19(21)24-20-15-23(30-3)22(29-2)14-17(20)12-13-25-24/h4-11,14-15,24-26H,12-13H2,1-3H3/t24-/m1/s1
InChIKeyJMQVKQAUNXKVDI-XMMPIXPASA-N
XLogP4.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 10673724
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
3-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687943
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3969108
N-[2-(1,3-dioxolan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370766
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)naphthalene-1-carboxylate
CID 134834052
N-[4-(aminomethyl)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 104847775
6,7-dimethoxy-1-(2-methoxy-3,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3885623
N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide
CID 10190802

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide (CID 10717871) is N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide is COc1cc2c(cc1OC)[C@@H](c1ccccc1NS(=O)(=O)c1ccc(C)cc1)NCC2.
What is the InChIKey of N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is JMQVKQAUNXKVDI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-16-8-10-18(11-9-16)31(27,28)26-21-7-5-4-6-19(21)24-20-15-23(30-3)22(29-2)14-17(20)12-13-25-24/h4-11,14-15,24-26H,12-13H2,1-3H3/t24-/m1/s1.
What are the key properties of N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 438.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10717871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).