5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid

C12H16N2O6S — CID 62034501

IUPAC5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-9-5-6-10(14(17)18)8-11(9)21(19,20)13-7-3-2-4-12(15)16/h5-6,8,13H,2-4,7H2,1H3,(H,15,16)
InChIKeyCGIYINDGLDMSDK-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.44
Rot. Bonds8

About 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid

5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid (PubChem CID 62034501) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
PubChem CID62034501
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-9-5-6-10(14(17)18)8-11(9)21(19,20)13-7-3-2-4-12(15)16/h5-6,8,13H,2-4,7H2,1H3,(H,15,16)
InChIKeyCGIYINDGLDMSDK-UHFFFAOYSA-N
XLogP1.44
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.44
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

6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 64671186
2-methyl-5-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 55873372
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid?
The IUPAC name of 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid (CID 62034501) is 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid?
The InChIKey is CGIYINDGLDMSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-9-5-6-10(14(17)18)8-11(9)21(19,20)13-7-3-2-4-12(15)16/h5-6,8,13H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid?
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 62034501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).