4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline

C15H13ClN2O4S — CID 87487425

IUPAC4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline
SMILESNc1ccc(Cl)cc1/C=C/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O4S/c16-13-3-6-15(17)12(9-13)7-8-23(21,22)10-11-1-4-14(5-2-11)18(19)20/h1-9H,10,17H2/b8-7+
InChIKeyUOHGKQNGPZTYMW-BQYQJAHWSA-N
MW352.80 g/mol
LogP3.42
Rot. Bonds5

About 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline

4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline (PubChem CID 87487425) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline
PubChem CID87487425
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline
SMILESNc1ccc(Cl)cc1/C=C/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O4S/c16-13-3-6-15(17)12(9-13)7-8-23(21,22)10-11-1-4-14(5-2-11)18(19)20/h1-9H,10,17H2/b8-7+
InChIKeyUOHGKQNGPZTYMW-BQYQJAHWSA-N
XLogP3.42
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.42
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 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline?
The IUPAC name of 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline (CID 87487425) is 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline.
What is the SMILES notation for 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline?
The canonical SMILES for 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline is Nc1ccc(Cl)cc1/C=C/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline?
The InChIKey is UOHGKQNGPZTYMW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c16-13-3-6-15(17)12(9-13)7-8-23(21,22)10-11-1-4-14(5-2-11)18(19)20/h1-9H,10,17H2/b8-7+.
What are the key properties of 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline?
4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline has a molecular weight of 352.80 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline is sourced from PubChem (CID 87487425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).