N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide

C27H28N2O4S — CID 24991414

IUPACN-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide
SMILESCC(=O)c1cc2c(cc1C(C)=O)C(Cc1ccc(-c3ccccc3NS(C)(=O)=O)cc1)NCC2
InChIInChI=1S/C27H28N2O4S/c1-17(30)23-15-21-12-13-28-27(25(21)16-24(23)18(2)31)14-19-8-10-20(11-9-19)22-6-4-5-7-26(22)29-34(3,32)33/h4-11,15-16,27-29H,12-14H2,1-3H3
InChIKeySBJXQHVXJFDFOD-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.56
Rot. Bonds7

About N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide

N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide (PubChem CID 24991414) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide
PubChem CID24991414
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide
SMILESCC(=O)c1cc2c(cc1C(C)=O)C(Cc1ccc(-c3ccccc3NS(C)(=O)=O)cc1)NCC2
InChIInChI=1S/C27H28N2O4S/c1-17(30)23-15-21-12-13-28-27(25(21)16-24(23)18(2)31)14-19-8-10-20(11-9-19)22-6-4-5-7-26(22)29-34(3,32)33/h4-11,15-16,27-29H,12-14H2,1-3H3
InChIKeySBJXQHVXJFDFOD-UHFFFAOYSA-N
XLogP4.56
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide (CID 24991414) is N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide is CC(=O)c1cc2c(cc1C(C)=O)C(Cc1ccc(-c3ccccc3NS(C)(=O)=O)cc1)NCC2.
What is the InChIKey of N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide?
The InChIKey is SBJXQHVXJFDFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-17(30)23-15-21-12-13-28-27(25(21)16-24(23)18(2)31)14-19-8-10-20(11-9-19)22-6-4-5-7-26(22)29-34(3,32)33/h4-11,15-16,27-29H,12-14H2,1-3H3.
What are the key properties of N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide?
N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide has a molecular weight of 476.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(6,7-diacetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 24991414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).