4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid

C11H12N2O7S — CID 104517472

IUPAC4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C11H12N2O7S/c1-6(21(2,19)20)10(14)12-8-4-3-7(11(15)16)5-9(8)13(17)18/h3-6H,1-2H3,(H,12,14)(H,15,16)
InChIKeyCZINGAHJAYYWSM-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.66
Rot. Bonds5

About 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid

4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid (PubChem CID 104517472) has the molecular formula C11H12N2O7S and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid
PubChem CID104517472
Molecular FormulaC11H12N2O7S
Molecular Weight316.29 g/mol
Exact Mass316.04
IUPAC Name4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C11H12N2O7S/c1-6(21(2,19)20)10(14)12-8-4-3-7(11(15)16)5-9(8)13(17)18/h3-6H,1-2H3,(H,12,14)(H,15,16)
InChIKeyCZINGAHJAYYWSM-UHFFFAOYSA-N
XLogP0.66
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
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

4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
CID 110480298
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
CID 61478142
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
4-anilino-3-nitrobenzoic acid
CID 3824366
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517555

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid (CID 104517472) is 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid is CC(C(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid?
The InChIKey is CZINGAHJAYYWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7S/c1-6(21(2,19)20)10(14)12-8-4-3-7(11(15)16)5-9(8)13(17)18/h3-6H,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid?
4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid has a molecular weight of 316.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 104517472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).