4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline

C11H12ClFN2O4S — CID 66078941

IUPAC4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12ClFN2O4S/c12-8-3-11(15(16)17)10(4-9(8)13)14-5-7-1-2-20(18,19)6-7/h3-4,7,14H,1-2,5-6H2
InChIKeyJYMLWQSHBNKAGB-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.23
Rot. Bonds4

About 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline

4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline (PubChem CID 66078941) has the molecular formula C11H12ClFN2O4S and a molecular weight of 322.75 g/mol. Its IUPAC name is 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline
PubChem CID66078941
Molecular FormulaC11H12ClFN2O4S
Molecular Weight322.75 g/mol
Exact Mass322.02
IUPAC Name4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12ClFN2O4S/c12-8-3-11(15(16)17)10(4-9(8)13)14-5-7-1-2-20(18,19)6-7/h3-4,7,14H,1-2,5-6H2
InChIKeyJYMLWQSHBNKAGB-UHFFFAOYSA-N
XLogP2.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.23
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 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline 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 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline?
The IUPAC name of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline (CID 66078941) is 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline?
The InChIKey is JYMLWQSHBNKAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O4S/c12-8-3-11(15(16)17)10(4-9(8)13)14-5-7-1-2-20(18,19)6-7/h3-4,7,14H,1-2,5-6H2.
What are the key properties of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline?
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline has a molecular weight of 322.75 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 66078941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).