3-(4-methylsulfonyl-2-nitrophenyl)aniline

C13H12N2O4S — CID 175686611

IUPAC3-(4-methylsulfonyl-2-nitrophenyl)aniline
SMILESCS(=O)(=O)c1ccc(-c2cccc(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S/c1-20(18,19)11-5-6-12(13(8-11)15(16)17)9-3-2-4-10(14)7-9/h2-8H,14H2,1H3
InChIKeyYLQKVNKJEURUCO-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.25
Rot. Bonds3

About 3-(4-methylsulfonyl-2-nitrophenyl)aniline

3-(4-methylsulfonyl-2-nitrophenyl)aniline (PubChem CID 175686611) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-(4-methylsulfonyl-2-nitrophenyl)aniline.

Molecular Properties

Compound Name3-(4-methylsulfonyl-2-nitrophenyl)aniline
PubChem CID175686611
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-(4-methylsulfonyl-2-nitrophenyl)aniline
SMILESCS(=O)(=O)c1ccc(-c2cccc(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S/c1-20(18,19)11-5-6-12(13(8-11)15(16)17)9-3-2-4-10(14)7-9/h2-8H,14H2,1H3
InChIKeyYLQKVNKJEURUCO-UHFFFAOYSA-N
XLogP2.25
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonyl-2-nitrophenyl)aniline?
The IUPAC name of 3-(4-methylsulfonyl-2-nitrophenyl)aniline (CID 175686611) is 3-(4-methylsulfonyl-2-nitrophenyl)aniline.
What is the SMILES notation for 3-(4-methylsulfonyl-2-nitrophenyl)aniline?
The canonical SMILES for 3-(4-methylsulfonyl-2-nitrophenyl)aniline is CS(=O)(=O)c1ccc(-c2cccc(N)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methylsulfonyl-2-nitrophenyl)aniline?
The InChIKey is YLQKVNKJEURUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-20(18,19)11-5-6-12(13(8-11)15(16)17)9-3-2-4-10(14)7-9/h2-8H,14H2,1H3.
What are the key properties of 3-(4-methylsulfonyl-2-nitrophenyl)aniline?
3-(4-methylsulfonyl-2-nitrophenyl)aniline has a molecular weight of 292.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonyl-2-nitrophenyl)aniline is sourced from PubChem (CID 175686611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).