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

C31H32N2O4S — CID 10673724

IUPACN-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)NCC2
InChIInChI=1S/C31H32N2O4S/c1-22-13-15-25(16-14-22)38(34,35)33(21-23-9-5-4-6-10-23)28-12-8-7-11-26(28)31-27-20-30(37-3)29(36-2)19-24(27)17-18-32-31/h4-16,19-20,31-32H,17-18,21H2,1-3H3/t31-/m1/s1
InChIKeyUYJLHXMYWSCMMZ-WJOKGBTCSA-N
MW528.67 g/mol
LogP5.64
Rot. Bonds8

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

N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 10673724) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID10673724
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC NameN-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)NCC2
InChIInChI=1S/C31H32N2O4S/c1-22-13-15-25(16-14-22)38(34,35)33(21-23-9-5-4-6-10-23)28-12-8-7-11-26(28)31-27-20-30(37-3)29(36-2)19-24(27)17-18-32-31/h4-16,19-20,31-32H,17-18,21H2,1-3H3/t31-/m1/s1
InChIKeyUYJLHXMYWSCMMZ-WJOKGBTCSA-N
XLogP5.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 10717871
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43907685
4-amino-N-benzyl-N-(2-methoxyphenyl)benzenesulfonamide
CID 100591343
N-benzyl-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 3428518
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
N-benzyl-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30172216
6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3994992
1-(4,5-dimethoxy-2-methylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5015514
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)benzamide
CID 17312901
6,7-dimethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 19610313
N-(3,4-dimethoxyphenyl)-4-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 46022202
(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 122373374

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide (CID 10673724) is N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide is COc1cc2c(cc1OC)[C@@H](c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)NCC2.
What is the InChIKey of N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is UYJLHXMYWSCMMZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-22-13-15-25(16-14-22)38(34,35)33(21-23-9-5-4-6-10-23)28-12-8-7-11-26(28)31-27-20-30(37-3)29(36-2)19-24(27)17-18-32-31/h4-16,19-20,31-32H,17-18,21H2,1-3H3/t31-/m1/s1.
What are the key properties of N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 528.67 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10673724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).