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

C17H18N2O3S — CID 2977810

IUPACN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H18N2O3S/c1-23(21,22)18-16-8-6-14(7-9-16)17(20)19-11-10-13-4-2-3-5-15(13)12-19/h2-9,18H,10-12H2,1H3
InChIKeyQRGNJHSHWFXMIR-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.26
Rot. Bonds3

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

N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide (PubChem CID 2977810) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
PubChem CID2977810
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H18N2O3S/c1-23(21,22)18-16-8-6-14(7-9-16)17(20)19-11-10-13-4-2-3-5-15(13)12-19/h2-9,18H,10-12H2,1H3
InChIKeyQRGNJHSHWFXMIR-UHFFFAOYSA-N
XLogP2.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinylphenyl)methanone
CID 62249019
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
3,4-dichloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 16573557
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
CID 51080783
ethyl N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]carbamate
CID 27659678
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
N-[4-(3-oxopiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 35795642
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16944272

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide (CID 2977810) is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide?
The InChIKey is QRGNJHSHWFXMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-23(21,22)18-16-8-6-14(7-9-16)17(20)19-11-10-13-4-2-3-5-15(13)12-19/h2-9,18H,10-12H2,1H3.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide?
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 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]methanesulfonamide is sourced from PubChem (CID 2977810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).