N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide

C16H15N3O4S — CID 2729069

IUPACN-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)NC
InChIInChI=1S/C16H15N3O4S/c1-17-15(20)11-5-3-4-6-13(11)24-14-8-7-10(19(22)23)9-12(14)16(21)18-2/h3-9H,1-2H3,(H,17,20)(H,18,21)
InChIKeySEZYNMSAQSRUBQ-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.47
Rot. Bonds5

About N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide

N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide (PubChem CID 2729069) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide
PubChem CID2729069
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)NC
InChIInChI=1S/C16H15N3O4S/c1-17-15(20)11-5-3-4-6-13(11)24-14-8-7-10(19(22)23)9-12(14)16(21)18-2/h3-9H,1-2H3,(H,17,20)(H,18,21)
InChIKeySEZYNMSAQSRUBQ-UHFFFAOYSA-N
XLogP2.47
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.47
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 N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide?
The IUPAC name of N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide (CID 2729069) is N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide is CNC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)NC.
What is the InChIKey of N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide?
The InChIKey is SEZYNMSAQSRUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-17-15(20)11-5-3-4-6-13(11)24-14-8-7-10(19(22)23)9-12(14)16(21)18-2/h3-9H,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide?
N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide has a molecular weight of 345.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 2729069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).