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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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).