bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate

C17H18N2O11S — CID 172678242

IUPACbis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate
SMILESNS(=O)(=O)c1ccc2cccnc2c1.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H8N2O2S.2C4H4O4.H2O/c10-14(12,13)8-4-3-7-2-1-5-11-9(7)6-8;2*5-3(6)1-2-4(7)8;/h1-6H,(H2,10,12,13);2*1-2H,(H,5,6)(H,7,8);1H2/b;2*2-1+;
InChIKeyAAODTCKYOBCYKP-BZNSUZNGSA-N
MW458.40 g/mol
LogP-0.52
Rot. Bonds5

About bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate

bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate (PubChem CID 172678242) has the molecular formula C17H18N2O11S and a molecular weight of 458.40 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate
PubChem CID172678242
Molecular FormulaC17H18N2O11S
Molecular Weight458.40 g/mol
Exact Mass458.06
IUPAC Namebis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate
SMILESNS(=O)(=O)c1ccc2cccnc2c1.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H8N2O2S.2C4H4O4.H2O/c10-14(12,13)8-4-3-7-2-1-5-11-9(7)6-8;2*5-3(6)1-2-4(7)8;/h1-6H,(H2,10,12,13);2*1-2H,(H,5,6)(H,7,8);1H2/b;2*2-1+;
InChIKeyAAODTCKYOBCYKP-BZNSUZNGSA-N
XLogP-0.52
TPSA253.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(Pyridin-3-ylsulfamoyl)-phenyl]-acrylic acid
CID 763645
3-(4-{[(3-Pyridinylmethyl)amino]sulfonyl}phenyl)acrylic acid
CID 847555
Quinoline-5-sulfonamide
CID 21876443
(Quinoline-8-sulfonylamino)acetic acid
CID 781347
Quinoline-4-sulfonamide
CID 61728044
3-(quinolin-8-ylsulfonylamino)propanoic Acid
CID 4133843
3-{1-[(4-Methylphenyl)sulfonyl]-1h-indol-3-yl}acrylic acid
CID 5709603
8-Methylquinoline-5-sulfonamide
CID 21227293
2-[4-(Quinolin-3-ylsulfonylamino)piperidin-1-yl]acetic acid
CID 137927564
(E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 10808394
(E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 68449906
3-[6-Fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 68449907

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate?
The IUPAC name of bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate (CID 172678242) is bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate.
What is the SMILES notation for bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate?
The canonical SMILES for bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate is NS(=O)(=O)c1ccc2cccnc2c1.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);quinoline-7-sulfonamide;hydrate?
The InChIKey is AAODTCKYOBCYKP-BZNSUZNGSA-N. The full InChI is InChI=1S/C9H8N2O2S.2C4H4O4.H2O/c10-14(12,13)8-4-3-7-2-1-5-11-9(7)6-8;2*5-3(6)1-2-4(7)8;/h1-6H,(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);quinoline-7-sulfonamide;hydrate?
bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate has a molecular weight of 458.40 g/mol, XLogP of -0.52, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate is sourced from PubChem (CID 172678242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).