potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride

C9H9KN2O4S — CID 173377668

IUPACpotassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
SMILESN#CCC(=O)Nc1cccc(S(=O)(=O)O)c1.[H-].[K+]
InChIInChI=1S/C9H8N2O4S.K.H/c10-5-4-9(12)11-7-2-1-3-8(6-7)16(13,14)15;;/h1-3,6H,4H2,(H,11,12)(H,13,14,15);;/q;+1;-1
InChIKeySJGVKKGUCDLFQQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP-2.10
Rot. Bonds3

About potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride

potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride (PubChem CID 173377668) has the molecular formula C9H9KN2O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride.

Molecular Properties

Compound Namepotassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
PubChem CID173377668
Molecular FormulaC9H9KN2O4S
Molecular Weight280.35 g/mol
Exact Mass279.99
IUPAC Namepotassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
SMILESN#CCC(=O)Nc1cccc(S(=O)(=O)O)c1.[H-].[K+]
InChIInChI=1S/C9H8N2O4S.K.H/c10-5-4-9(12)11-7-2-1-3-8(6-7)16(13,14)15;;/h1-3,6H,4H2,(H,11,12)(H,13,14,15);;/q;+1;-1
InChIKeySJGVKKGUCDLFQQ-UHFFFAOYSA-N
XLogP-2.10
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 168522127
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165
2-cyano-N-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 168523033
N-(3-bromophenyl)-2-cyanoacetamide
CID 846049
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
2-cyano-N-[3-(1,1-difluoroethyl)phenyl]acetamide
CID 126785808
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
2-cyano-N-[3-(3-methylphenyl)phenyl]acetamide
CID 168520968
2-cyano-N-(3-pyrimidin-2-ylphenyl)acetamide
CID 168521501
N-(3-chlorophenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 2475447
5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
CID 168523064

Frequently Asked Questions

What is the IUPAC name of potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride?
The IUPAC name of potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride (CID 173377668) is potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride.
What is the SMILES notation for potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride?
The canonical SMILES for potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride is N#CCC(=O)Nc1cccc(S(=O)(=O)O)c1.[H-].[K+].
What is the InChIKey of potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride?
The InChIKey is SJGVKKGUCDLFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S.K.H/c10-5-4-9(12)11-7-2-1-3-8(6-7)16(13,14)15;;/h1-3,6H,4H2,(H,11,12)(H,13,14,15);;/q;+1;-1.
What are the key properties of potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride?
potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride has a molecular weight of 280.35 g/mol, XLogP of -2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride is sourced from PubChem (CID 173377668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).