7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H18N2O6S — CID 122072677

IUPAC7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6S/c1-8-6-14(9(2)5-13(8)17(20)21)24(22,23)16-10-3-4-12(16)11(7-10)15(18)19/h5-6,10-12H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyPGRQCMKHYYTDLH-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.84
Rot. Bonds4

About 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072677) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072677
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6S/c1-8-6-14(9(2)5-13(8)17(20)21)24(22,23)16-10-3-4-12(16)11(7-10)15(18)19/h5-6,10-12H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyPGRQCMKHYYTDLH-UHFFFAOYSA-N
XLogP1.84
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

7-(4-bromo-2,5-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072345
7-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072599
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072317
7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072358
7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072661
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520
7-(2-methylsulfanylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072521
7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072679
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072532
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072677) is 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PGRQCMKHYYTDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-8-6-14(9(2)5-13(8)17(20)21)24(22,23)16-10-3-4-12(16)11(7-10)15(18)19/h5-6,10-12H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 354.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).