N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide

C25H26N2O3S — CID 1306466

IUPACN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H26N2O3S/c1-19-7-3-4-9-22(19)18-27(31(2,29)30)24-13-11-21(12-14-24)25(28)26-16-15-20-8-5-6-10-23(20)17-26/h3-14H,15-18H2,1-2H3
InChIKeyYYJGWGHKKFYTKG-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.16
Rot. Bonds5

About N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide

N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide (PubChem CID 1306466) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide
PubChem CID1306466
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H26N2O3S/c1-19-7-3-4-9-22(19)18-27(31(2,29)30)24-13-11-21(12-14-24)25(28)26-16-15-20-8-5-6-10-23(20)17-26/h3-14H,15-18H2,1-2H3
InChIKeyYYJGWGHKKFYTKG-UHFFFAOYSA-N
XLogP4.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide (CID 1306466) is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide is Cc1ccccc1CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide?
The InChIKey is YYJGWGHKKFYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-19-7-3-4-9-22(19)18-27(31(2,29)30)24-13-11-21(12-14-24)25(28)26-16-15-20-8-5-6-10-23(20)17-26/h3-14H,15-18H2,1-2H3.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide?
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide has a molecular weight of 434.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 1306466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).