4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C17H17N3O4S — CID 2533210

IUPAC4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H17N3O4S/c1-10-4-3-5-13(11(10)2)19-16(21)9-25-15-7-6-12(17(18)22)8-14(15)20(23)24/h3-8H,9H2,1-2H3,(H2,18,22)(H,19,21)
InChIKeyADWOCYHPTAGYPU-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.04
Rot. Bonds6

About 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 2533210) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID2533210
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H17N3O4S/c1-10-4-3-5-13(11(10)2)19-16(21)9-25-15-7-6-12(17(18)22)8-14(15)20(23)24/h3-8H,9H2,1-2H3,(H2,18,22)(H,19,21)
InChIKeyADWOCYHPTAGYPU-UHFFFAOYSA-N
XLogP3.04
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
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 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 2533210) is 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is Cc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is ADWOCYHPTAGYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-10-4-3-5-13(11(10)2)19-16(21)9-25-15-7-6-12(17(18)22)8-14(15)20(23)24/h3-8H,9H2,1-2H3,(H2,18,22)(H,19,21).
What are the key properties of 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 359.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 2533210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).