N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline

C14H11ClN2O4S — CID 3561551

IUPACN-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline
SMILESO=[N+]([O-])C(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11ClN2O4S/c15-11-6-8-12(9-7-11)16-10-14(17(18)19)22(20,21)13-4-2-1-3-5-13/h1-10,16H
InChIKeyZNDKBFYTXMHBCV-UHFFFAOYSA-N
MW338.77 g/mol
LogP3.30
Rot. Bonds5

About N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline

N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline (PubChem CID 3561551) has the molecular formula C14H11ClN2O4S and a molecular weight of 338.77 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline
PubChem CID3561551
Molecular FormulaC14H11ClN2O4S
Molecular Weight338.77 g/mol
Exact Mass338.01
IUPAC NameN-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline
SMILESO=[N+]([O-])C(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11ClN2O4S/c15-11-6-8-12(9-7-11)16-10-14(17(18)19)22(20,21)13-4-2-1-3-5-13/h1-10,16H
InChIKeyZNDKBFYTXMHBCV-UHFFFAOYSA-N
XLogP3.30
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 53.30
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'}

Analyze N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline 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 N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline?
The IUPAC name of N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline (CID 3561551) is N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline.
What is the SMILES notation for N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline?
The canonical SMILES for N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline is O=[N+]([O-])C(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline?
The InChIKey is ZNDKBFYTXMHBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4S/c15-11-6-8-12(9-7-11)16-10-14(17(18)19)22(20,21)13-4-2-1-3-5-13/h1-10,16H.
What are the key properties of N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline?
N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline has a molecular weight of 338.77 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline is sourced from PubChem (CID 3561551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).