2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid

C9H10N2O6S — CID 18978013

IUPAC2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid
SMILESCc1c([N+](=O)[O-])ccc(C(=O)O)c1NS(C)(=O)=O
InChIInChI=1S/C9H10N2O6S/c1-5-7(11(14)15)4-3-6(9(12)13)8(5)10-18(2,16)17/h3-4,10H,1-2H3,(H,12,13)
InChIKeyAUHQJUIVABUGGQ-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.97
Rot. Bonds4

About 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid

2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid (PubChem CID 18978013) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid
PubChem CID18978013
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid
SMILESCc1c([N+](=O)[O-])ccc(C(=O)O)c1NS(C)(=O)=O
InChIInChI=1S/C9H10N2O6S/c1-5-7(11(14)15)4-3-6(9(12)13)8(5)10-18(2,16)17/h3-4,10H,1-2H3,(H,12,13)
InChIKeyAUHQJUIVABUGGQ-UHFFFAOYSA-N
XLogP0.97
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
2-benzyl-3-methyl-4-nitrobenzoic acid
CID 22321881
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
N,2,6-trimethyl-3-nitroaniline
CID 126991962
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
sodium 2-carboxy-3-methyl-4-nitrophenolate
CID 57376467

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid?
The IUPAC name of 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid (CID 18978013) is 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid.
What is the SMILES notation for 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid?
The canonical SMILES for 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid is Cc1c([N+](=O)[O-])ccc(C(=O)O)c1NS(C)(=O)=O.
What is the InChIKey of 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid?
The InChIKey is AUHQJUIVABUGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c1-5-7(11(14)15)4-3-6(9(12)13)8(5)10-18(2,16)17/h3-4,10H,1-2H3,(H,12,13).
What are the key properties of 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid?
2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid has a molecular weight of 274.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid is sourced from PubChem (CID 18978013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).