4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C16H15N3O4S — CID 2573090

IUPAC4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S/c1-10-2-5-12(6-3-10)18-15(20)9-24-14-7-4-11(16(17)21)8-13(14)19(22)23/h2-8H,9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyUJMGBXCBHAYEFF-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.73
Rot. Bonds6

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

4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 2573090) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID2573090
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S/c1-10-2-5-12(6-3-10)18-15(20)9-24-14-7-4-11(16(17)21)8-13(14)19(22)23/h2-8H,9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyUJMGBXCBHAYEFF-UHFFFAOYSA-N
XLogP2.73
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.73
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-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 2573090) is 4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is UJMGBXCBHAYEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-10-2-5-12(6-3-10)18-15(20)9-24-14-7-4-11(16(17)21)8-13(14)19(22)23/h2-8H,9H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of 4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 345.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 2573090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).