2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid

C11H14N2O7S — CID 79469714

IUPAC2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCOCC(=O)O
InChIInChI=1S/C11H14N2O7S/c1-8-3-2-4-9(13(16)17)11(8)21(18,19)12-5-6-20-7-10(14)15/h2-4,12H,5-7H2,1H3,(H,14,15)
InChIKeyRQOMMPOCXZGMKS-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.28
Rot. Bonds8

About 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid

2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid (PubChem CID 79469714) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
PubChem CID79469714
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCOCC(=O)O
InChIInChI=1S/C11H14N2O7S/c1-8-3-2-4-9(13(16)17)11(8)21(18,19)12-5-6-20-7-10(14)15/h2-4,12H,5-7H2,1H3,(H,14,15)
InChIKeyRQOMMPOCXZGMKS-UHFFFAOYSA-N
XLogP0.28
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.28
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'}

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Related Compounds

2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79457362
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450102
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456829
2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
CID 80742029
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid (CID 79469714) is 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCOCC(=O)O.
What is the InChIKey of 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid?
The InChIKey is RQOMMPOCXZGMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-8-3-2-4-9(13(16)17)11(8)21(18,19)12-5-6-20-7-10(14)15/h2-4,12H,5-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid?
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid has a molecular weight of 318.31 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid is sourced from PubChem (CID 79469714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).