4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide

C14H12ClFN2O4S — CID 4827246

IUPAC4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClFN2O4S/c1-17(9-10-3-2-4-11(16)7-10)23(21,22)12-5-6-13(15)14(8-12)18(19)20/h2-8H,9H2,1H3
InChIKeyLSVSXESHOPLWOY-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.21
Rot. Bonds5

About 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide

4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 4827246) has the molecular formula C14H12ClFN2O4S and a molecular weight of 358.78 g/mol. Its IUPAC name is 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID4827246
Molecular FormulaC14H12ClFN2O4S
Molecular Weight358.78 g/mol
Exact Mass358.02
IUPAC Name4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClFN2O4S/c1-17(9-10-3-2-4-11(16)7-10)23(21,22)12-5-6-13(15)14(8-12)18(19)20/h2-8H,9H2,1H3
InChIKeyLSVSXESHOPLWOY-UHFFFAOYSA-N
XLogP3.21
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide (CID 4827246) is 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide is CN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LSVSXESHOPLWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O4S/c1-17(9-10-3-2-4-11(16)7-10)23(21,22)12-5-6-13(15)14(8-12)18(19)20/h2-8H,9H2,1H3.
What are the key properties of 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 358.78 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4827246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).