2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid

C11H14N2O6S — CID 103240256

IUPAC2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
SMILESCS(=O)(=O)CCNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-20(18,19)6-5-12-7-8-3-2-4-9(13(16)17)10(8)11(14)15/h2-4,12H,5-7H2,1H3,(H,14,15)
InChIKeyQPAJWMWDHVMHBQ-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.43
Rot. Bonds7

About 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid

2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid (PubChem CID 103240256) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
PubChem CID103240256
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
SMILESCS(=O)(=O)CCNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-20(18,19)6-5-12-7-8-3-2-4-9(13(16)17)10(8)11(14)15/h2-4,12H,5-7H2,1H3,(H,14,15)
InChIKeyQPAJWMWDHVMHBQ-UHFFFAOYSA-N
XLogP0.43
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.43
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-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
CID 103247141
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 103251541
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
CID 103243333

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid (CID 103240256) is 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid is CS(=O)(=O)CCNCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid?
The InChIKey is QPAJWMWDHVMHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-20(18,19)6-5-12-7-8-3-2-4-9(13(16)17)10(8)11(14)15/h2-4,12H,5-7H2,1H3,(H,14,15).
What are the key properties of 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid?
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid has a molecular weight of 302.31 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103240256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).