2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline

C17H21N3O2S — CID 112983357

IUPAC2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESCN(C)S(=O)(=O)Nc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-19(2)23(21,22)18-16-7-9-17(10-8-16)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3
InChIKeyZJPXJENTAHQBGP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.47
Rot. Bonds4

About 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline

2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 112983357) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID112983357
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESCN(C)S(=O)(=O)Nc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-19(2)23(21,22)18-16-7-9-17(10-8-16)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3
InChIKeyZJPXJENTAHQBGP-UHFFFAOYSA-N
XLogP2.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[5-(dimethylsulfamoylamino)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 113013165
1-[4-(dimethylsulfamoylamino)phenyl]-4-methylpiperazine
CID 110756624
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide
CID 112983361
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline
CID 110454622
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
1-[4-(dimethylsulfamoylamino)phenyl]-4-(2-methoxyphenyl)piperazine
CID 112984492
4-benzyl-1-[4-(dimethylsulfamoylamino)phenyl]piperidine
CID 112985417
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 16890244
1-[4-(dimethylsulfamoylamino)phenyl]-4-[[(1S)-1-phenylethyl]amino]piperidine
CID 42451286
1-[5-(dimethylsulfamoylamino)-2-pyridinyl]-2,3-dihydroindole
CID 113016627
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide
CID 155620473

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline (CID 112983357) is 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline is CN(C)S(=O)(=O)Nc1ccc(N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZJPXJENTAHQBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-19(2)23(21,22)18-16-7-9-17(10-8-16)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline?
2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 331.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 112983357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).