2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid

C11H14N2O5S — CID 113487682

IUPAC2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
SMILESCS(=O)CCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-19(18)6-2-5-12-10-4-3-8(13(16)17)7-9(10)11(14)15/h3-4,7,12H,2,5-6H2,1H3,(H,14,15)
InChIKeyAMZQXDJTPLNASH-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.47
Rot. Bonds7

About 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid

2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid (PubChem CID 113487682) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
PubChem CID113487682
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
SMILESCS(=O)CCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-19(18)6-2-5-12-10-4-3-8(13(16)17)7-9(10)11(14)15/h3-4,7,12H,2,5-6H2,1H3,(H,14,15)
InChIKeyAMZQXDJTPLNASH-UHFFFAOYSA-N
XLogP1.47
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.47
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

5-nitro-2-(pentylamino)benzoic acid
CID 29269659
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid
CID 114194524
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325848
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
CID 122058634
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid (CID 113487682) is 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid is CS(=O)CCCNc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid?
The InChIKey is AMZQXDJTPLNASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-19(18)6-2-5-12-10-4-3-8(13(16)17)7-9(10)11(14)15/h3-4,7,12H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid?
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid has a molecular weight of 286.31 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 113487682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).