2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide

C20H13ClN2O4S — CID 71718227

IUPAC2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide
SMILESNC(=O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13ClN2O4S/c21-13-6-8-14(9-7-13)28-18-10-5-12(11-17(18)23(26)27)19(24)15-3-1-2-4-16(15)20(22)25/h1-11H,(H2,22,25)
InChIKeyNQBMWVZOZJOOQI-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.73
Rot. Bonds6

About 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide

2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide (PubChem CID 71718227) has the molecular formula C20H13ClN2O4S and a molecular weight of 412.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide
PubChem CID71718227
Molecular FormulaC20H13ClN2O4S
Molecular Weight412.85 g/mol
Exact Mass412.03
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide
SMILESNC(=O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13ClN2O4S/c21-13-6-8-14(9-7-13)28-18-10-5-12(11-17(18)23(26)27)19(24)15-3-1-2-4-16(15)20(22)25/h1-11H,(H2,22,25)
InChIKeyNQBMWVZOZJOOQI-UHFFFAOYSA-N
XLogP4.73
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide (CID 71718227) is 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide is NC(=O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide?
The InChIKey is NQBMWVZOZJOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S/c21-13-6-8-14(9-7-13)28-18-10-5-12(11-17(18)23(26)27)19(24)15-3-1-2-4-16(15)20(22)25/h1-11H,(H2,22,25).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide?
2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide has a molecular weight of 412.85 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzamide is sourced from PubChem (CID 71718227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).