N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide

C14H11ClN2O3S — CID 9112072

IUPACN-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C14H11ClN2O3S/c1-9(18)16-10-2-5-12(6-3-10)21-14-7-4-11(17(19)20)8-13(14)15/h2-8H,1H3,(H,16,18)
InChIKeyRAORGUDDPGREJJ-UHFFFAOYSA-N
MW322.77 g/mol
LogP4.36
Rot. Bonds4

About N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide

N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide (PubChem CID 9112072) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide
PubChem CID9112072
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC NameN-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C14H11ClN2O3S/c1-9(18)16-10-2-5-12(6-3-10)21-14-7-4-11(17(19)20)8-13(14)15/h2-8H,1H3,(H,16,18)
InChIKeyRAORGUDDPGREJJ-UHFFFAOYSA-N
XLogP4.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.36
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-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide?
The IUPAC name of N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide (CID 9112072) is N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide?
The InChIKey is RAORGUDDPGREJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-9(18)16-10-2-5-12(6-3-10)21-14-7-4-11(17(19)20)8-13(14)15/h2-8H,1H3,(H,16,18).
What are the key properties of N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide?
N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide has a molecular weight of 322.77 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 9112072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).