N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline

C14H12N2O4S — CID 1473944

IUPACN-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline
SMILESO=[N+]([O-])/C(=C\Nc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12N2O4S/c17-16(18)14(11-15-12-7-3-1-4-8-12)21(19,20)13-9-5-2-6-10-13/h1-11,15H/b14-11+
InChIKeyTWLXXTZSFWTEKB-SDNWHVSQSA-N
MW304.33 g/mol
LogP2.65
Rot. Bonds5

About N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline

N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline (PubChem CID 1473944) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline.

Molecular Properties

Compound NameN-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline
PubChem CID1473944
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC NameN-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline
SMILESO=[N+]([O-])/C(=C\Nc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12N2O4S/c17-16(18)14(11-15-12-7-3-1-4-8-12)21(19,20)13-9-5-2-6-10-13/h1-11,15H/b14-11+
InChIKeyTWLXXTZSFWTEKB-SDNWHVSQSA-N
XLogP2.65
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline?
The IUPAC name of N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline (CID 1473944) is N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline.
What is the SMILES notation for N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline?
The canonical SMILES for N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline is O=[N+]([O-])/C(=C\Nc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline?
The InChIKey is TWLXXTZSFWTEKB-SDNWHVSQSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-16(18)14(11-15-12-7-3-1-4-8-12)21(19,20)13-9-5-2-6-10-13/h1-11,15H/b14-11+.
What are the key properties of N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline?
N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline has a molecular weight of 304.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]aniline is sourced from PubChem (CID 1473944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).