N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

C25H28N3O3S+ — CID 2193952

IUPACN-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESCN(c1cccc(NC(=O)c2ccc(C[NH+]3CCc4ccccc4C3)cc2)c1)S(C)(=O)=O
InChIInChI=1S/C25H27N3O3S/c1-27(32(2,30)31)24-9-5-8-23(16-24)26-25(29)21-12-10-19(11-13-21)17-28-15-14-20-6-3-4-7-22(20)18-28/h3-13,16H,14-15,17-18H2,1-2H3,(H,26,29)/p+1
InChIKeyDVJDXLQARYGDAZ-UHFFFAOYSA-O
MW450.58 g/mol
LogP2.48
Rot. Bonds6

About N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (PubChem CID 2193952) has the molecular formula C25H28N3O3S+ and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
PubChem CID2193952
Molecular FormulaC25H28N3O3S+
Molecular Weight450.58 g/mol
Exact Mass450.18
IUPAC NameN-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESCN(c1cccc(NC(=O)c2ccc(C[NH+]3CCc4ccccc4C3)cc2)c1)S(C)(=O)=O
InChIInChI=1S/C25H27N3O3S/c1-27(32(2,30)31)24-9-5-8-23(16-24)26-25(29)21-12-10-19(11-13-21)17-28-15-14-20-6-3-4-7-22(20)18-28/h3-13,16H,14-15,17-18H2,1-2H3,(H,26,29)/p+1
InChIKeyDVJDXLQARYGDAZ-UHFFFAOYSA-O
XLogP2.48
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 4231772
4-[methyl(methylsulfonyl)amino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 1006597
N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1319509
N-(2,6-dimethylphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7210868
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 30388395
N-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7554698
N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2211142
N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-morpholin-4-ylbenzamide
CID 21173939
4-chloro-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(phenylsulfamoyl)benzamide
CID 1264396
N-cycloheptyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 6980201
4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
CID 126154265
3-(dimethylsulfamoyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 100624777

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The IUPAC name of N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (CID 2193952) is N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.
What is the SMILES notation for N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The canonical SMILES for N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is CN(c1cccc(NC(=O)c2ccc(C[NH+]3CCc4ccccc4C3)cc2)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The InChIKey is DVJDXLQARYGDAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O3S/c1-27(32(2,30)31)24-9-5-8-23(16-24)26-25(29)21-12-10-19(11-13-21)17-28-15-14-20-6-3-4-7-22(20)18-28/h3-13,16H,14-15,17-18H2,1-2H3,(H,26,29)/p+1.
What are the key properties of N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide has a molecular weight of 450.58 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is sourced from PubChem (CID 2193952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).