3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid

C11H14N2O6S — CID 115542570

IUPAC3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
SMILESCN(CCS(C)(=O)=O)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S/c1-12(6-7-20(2,18)19)9-5-3-4-8(11(14)15)10(9)13(16)17/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeySNPUOLHANSPUOS-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.77
Rot. Bonds6

About 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid

3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid (PubChem CID 115542570) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
PubChem CID115542570
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
SMILESCN(CCS(C)(=O)=O)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S/c1-12(6-7-20(2,18)19)9-5-3-4-8(11(14)15)10(9)13(16)17/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeySNPUOLHANSPUOS-UHFFFAOYSA-N
XLogP0.77
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid
CID 115542561
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
CID 113332074
2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
3-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carboxylic acid
CID 114288792
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116
2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
CID 69230228
3-hydrazinyl-N-methyl-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 115549688
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
CID 133393473

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid (CID 115542570) is 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid is CN(CCS(C)(=O)=O)c1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid?
The InChIKey is SNPUOLHANSPUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-12(6-7-20(2,18)19)9-5-3-4-8(11(14)15)10(9)13(16)17/h3-5H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid?
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid has a molecular weight of 302.31 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 115542570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).