bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate

C17H22N2O11S — CID 174678809

IUPACbis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate
SMILESNS(=O)(=O)N1CCc2ccccc2C1.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H12N2O2S.2C4H4O4.H2O/c10-14(12,13)11-6-5-8-3-1-2-4-9(8)7-11;2*5-3(6)1-2-4(7)8;/h1-4H,5-7H2,(H2,10,12,13);2*1-2H,(H,5,6)(H,7,8);1H2/b;2*2-1+;
InChIKeySOSLKWSEMKTRLA-BZNSUZNGSA-N
MW462.43 g/mol
LogP-1.15
Rot. Bonds5

About bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate

bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate (PubChem CID 174678809) has the molecular formula C17H22N2O11S and a molecular weight of 462.43 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate
PubChem CID174678809
Molecular FormulaC17H22N2O11S
Molecular Weight462.43 g/mol
Exact Mass462.09
IUPAC Namebis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate
SMILESNS(=O)(=O)N1CCc2ccccc2C1.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H12N2O2S.2C4H4O4.H2O/c10-14(12,13)11-6-5-8-3-1-2-4-9(8)7-11;2*5-3(6)1-2-4(7)8;/h1-4H,5-7H2,(H2,10,12,13);2*1-2H,(H,5,6)(H,7,8);1H2/b;2*2-1+;
InChIKeySOSLKWSEMKTRLA-BZNSUZNGSA-N
XLogP-1.15
TPSA244.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
CID 71936989
4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427470
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-4-amine;hydrochloride
CID 119958944
5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 128958622
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)hexan-1-amine
CID 67015451
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate?
The IUPAC name of bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate (CID 174678809) is bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate.
What is the SMILES notation for bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate?
The canonical SMILES for bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate is NS(=O)(=O)N1CCc2ccccc2C1.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate?
The InChIKey is SOSLKWSEMKTRLA-BZNSUZNGSA-N. The full InChI is InChI=1S/C9H12N2O2S.2C4H4O4.H2O/c10-14(12,13)11-6-5-8-3-1-2-4-9(8)7-11;2*5-3(6)1-2-4(7)8;/h1-4H,5-7H2,(H2,10,12,13);2*1-2H,(H,5,6)(H,7,8);1H2/b;2*2-1+;.
What are the key properties of bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate?
bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate has a molecular weight of 462.43 g/mol, XLogP of -1.15, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate is sourced from PubChem (CID 174678809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).