2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide

C14H11ClN2O3S — CID 3991495

IUPAC2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11ClN2O3S/c15-10-1-7-13(8-2-10)21-9-14(18)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyBMJKIFKVFUGINF-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.98
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide

2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 3991495) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID3991495
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11ClN2O3S/c15-10-1-7-13(8-2-10)21-9-14(18)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyBMJKIFKVFUGINF-UHFFFAOYSA-N
XLogP3.98
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.98
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 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide (CID 3991495) is 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide is O=C(CSc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is BMJKIFKVFUGINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-10-1-7-13(8-2-10)21-9-14(18)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H,16,18).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide?
2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 322.77 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3991495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).