N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide

C25H23N3O3S — CID 39858935

IUPACN-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C25H23N3O3S/c1-27(17-20-11-9-19(16-26)10-12-20)25(29)22-7-4-8-24(15-22)32(30,31)28-14-13-21-5-2-3-6-23(21)18-28/h2-12,15H,13-14,17-18H2,1H3
InChIKeyMBRVLARXQHWCGK-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.58
Rot. Bonds5

About N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide

N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide (PubChem CID 39858935) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
PubChem CID39858935
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C25H23N3O3S/c1-27(17-20-11-9-19(16-26)10-12-20)25(29)22-7-4-8-24(15-22)32(30,31)28-14-13-21-5-2-3-6-23(21)18-28/h2-12,15H,13-14,17-18H2,1H3
InChIKeyMBRVLARXQHWCGK-UHFFFAOYSA-N
XLogP3.58
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(2-methylbutyl)benzamide
CID 86934033
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 26979300
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 31831964
N-[(4-cyanophenyl)methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 39859947
N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
[2-(4-ethylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3985576
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide (CID 39858935) is N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide is CN(Cc1ccc(C#N)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide?
The InChIKey is MBRVLARXQHWCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-27(17-20-11-9-19(16-26)10-12-20)25(29)22-7-4-8-24(15-22)32(30,31)28-14-13-21-5-2-3-6-23(21)18-28/h2-12,15H,13-14,17-18H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide?
N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide has a molecular weight of 445.54 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide is sourced from PubChem (CID 39858935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).