N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide

C14H10ClFN2O3S — CID 2797992

IUPACN-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc(Sc2ccc(Cl)cc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O3S/c1-8(19)17-12-7-14(11(16)6-13(12)18(20)21)22-10-4-2-9(15)3-5-10/h2-7H,1H3,(H,17,19)
InChIKeyWJDVJZNBHYNRND-UHFFFAOYSA-N
MW340.76 g/mol
LogP4.50
Rot. Bonds4

About N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide

N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide (PubChem CID 2797992) has the molecular formula C14H10ClFN2O3S and a molecular weight of 340.76 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide
PubChem CID2797992
Molecular FormulaC14H10ClFN2O3S
Molecular Weight340.76 g/mol
Exact Mass340.01
IUPAC NameN-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc(Sc2ccc(Cl)cc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O3S/c1-8(19)17-12-7-14(11(16)6-13(12)18(20)21)22-10-4-2-9(15)3-5-10/h2-7H,1H3,(H,17,19)
InChIKeyWJDVJZNBHYNRND-UHFFFAOYSA-N
XLogP4.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 54.50
H-Bond Donors ≤ 51
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 N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide?
The IUPAC name of N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide (CID 2797992) is N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide is CC(=O)Nc1cc(Sc2ccc(Cl)cc2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide?
The InChIKey is WJDVJZNBHYNRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O3S/c1-8(19)17-12-7-14(11(16)6-13(12)18(20)21)22-10-4-2-9(15)3-5-10/h2-7H,1H3,(H,17,19).
What are the key properties of N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide?
N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide has a molecular weight of 340.76 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)sulfanyl-4-fluoro-2-nitrophenyl]acetamide is sourced from PubChem (CID 2797992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).