5-(2-nitro-3-sulfamoylphenyl)pentanoic acid

C11H14N2O6S — CID 70207961

IUPAC5-(2-nitro-3-sulfamoylphenyl)pentanoic acid
SMILESNS(=O)(=O)c1cccc(CCCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S/c12-20(18,19)9-6-3-5-8(11(9)13(16)17)4-1-2-7-10(14)15/h3,5-6H,1-2,4,7H2,(H,14,15)(H2,12,18,19)
InChIKeyVOPWEXKTXVQLRC-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.04
Rot. Bonds7

About 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid

5-(2-nitro-3-sulfamoylphenyl)pentanoic acid (PubChem CID 70207961) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid.

Molecular Properties

Compound Name5-(2-nitro-3-sulfamoylphenyl)pentanoic acid
PubChem CID70207961
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name5-(2-nitro-3-sulfamoylphenyl)pentanoic acid
SMILESNS(=O)(=O)c1cccc(CCCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S/c12-20(18,19)9-6-3-5-8(11(9)13(16)17)4-1-2-7-10(14)15/h3,5-6H,1-2,4,7H2,(H,14,15)(H2,12,18,19)
InChIKeyVOPWEXKTXVQLRC-UHFFFAOYSA-N
XLogP1.04
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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CID 69132504
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CID 118366934
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CID 54268944
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
CID 125496350
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
3-butyl-2-nitrobenzoic acid
CID 68623625
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide
CID 75506053
8-(3-nitrophenyl)octanoic acid
CID 57120738
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid?
The IUPAC name of 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid (CID 70207961) is 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid.
What is the SMILES notation for 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid?
The canonical SMILES for 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid is NS(=O)(=O)c1cccc(CCCCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid?
The InChIKey is VOPWEXKTXVQLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c12-20(18,19)9-6-3-5-8(11(9)13(16)17)4-1-2-7-10(14)15/h3,5-6H,1-2,4,7H2,(H,14,15)(H2,12,18,19).
What are the key properties of 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid?
5-(2-nitro-3-sulfamoylphenyl)pentanoic acid has a molecular weight of 302.31 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitro-3-sulfamoylphenyl)pentanoic acid is sourced from PubChem (CID 70207961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).