3-[2-(4-nitrophenyl)ethylsulfonyl]aniline

C14H14N2O4S — CID 81174608

IUPAC3-[2-(4-nitrophenyl)ethylsulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O4S/c15-12-2-1-3-14(10-12)21(19,20)9-8-11-4-6-13(7-5-11)16(17)18/h1-7,10H,8-9,15H2
InChIKeyLFEILMLIMDDKQK-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.19
Rot. Bonds5

About 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline

3-[2-(4-nitrophenyl)ethylsulfonyl]aniline (PubChem CID 81174608) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)ethylsulfonyl]aniline
PubChem CID81174608
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3-[2-(4-nitrophenyl)ethylsulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O4S/c15-12-2-1-3-14(10-12)21(19,20)9-8-11-4-6-13(7-5-11)16(17)18/h1-7,10H,8-9,15H2
InChIKeyLFEILMLIMDDKQK-UHFFFAOYSA-N
XLogP2.19
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.19
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'}

Analyze 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline?
The IUPAC name of 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline (CID 81174608) is 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline.
What is the SMILES notation for 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline?
The canonical SMILES for 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline is Nc1cccc(S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline?
The InChIKey is LFEILMLIMDDKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c15-12-2-1-3-14(10-12)21(19,20)9-8-11-4-6-13(7-5-11)16(17)18/h1-7,10H,8-9,15H2.
What are the key properties of 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline?
3-[2-(4-nitrophenyl)ethylsulfonyl]aniline has a molecular weight of 306.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)ethylsulfonyl]aniline is sourced from PubChem (CID 81174608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).