3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid

C11H14N2O6S2 — CID 87693575

IUPAC3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid
SMILESCC(=O)Nc1ccc(SCCCS(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S2/c1-8(14)12-9-3-4-11(10(7-9)13(15)16)20-5-2-6-21(17,18)19/h3-4,7H,2,5-6H2,1H3,(H,12,14)(H,17,18,19)
InChIKeyFGANAJZQLDBYMU-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.92
Rot. Bonds7

About 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid

3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid (PubChem CID 87693575) has the molecular formula C11H14N2O6S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid
PubChem CID87693575
Molecular FormulaC11H14N2O6S2
Molecular Weight334.38 g/mol
Exact Mass334.03
IUPAC Name3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid
SMILESCC(=O)Nc1ccc(SCCCS(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S2/c1-8(14)12-9-3-4-11(10(7-9)13(15)16)20-5-2-6-21(17,18)19/h3-4,7H,2,5-6H2,1H3,(H,12,14)(H,17,18,19)
InChIKeyFGANAJZQLDBYMU-UHFFFAOYSA-N
XLogP1.92
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid
CID 87693576
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-(4-acetamidophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2080436
2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride
CID 82999678
2-(5-acetamido-2-nitrophenyl)acetic acid
CID 86172139
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride
CID 172969540
2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide
CID 43101338
1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
CID 66113438

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid (CID 87693575) is 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid is CC(=O)Nc1ccc(SCCCS(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid?
The InChIKey is FGANAJZQLDBYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S2/c1-8(14)12-9-3-4-11(10(7-9)13(15)16)20-5-2-6-21(17,18)19/h3-4,7H,2,5-6H2,1H3,(H,12,14)(H,17,18,19).
What are the key properties of 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid?
3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid has a molecular weight of 334.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 87693575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).