N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide

C15H14N2O3S — CID 10946580

IUPACN-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O3S/c1-10-7-8-14(12(9-10)17(19)20)21-13-6-4-3-5-11(13)15(18)16-2/h3-9H,1-2H3,(H,16,18)
InChIKeyNXQVAVZAULOMGQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.41
Rot. Bonds4

About N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide

N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide (PubChem CID 10946580) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide
PubChem CID10946580
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O3S/c1-10-7-8-14(12(9-10)17(19)20)21-13-6-4-3-5-11(13)15(18)16-2/h3-9H,1-2H3,(H,16,18)
InChIKeyNXQVAVZAULOMGQ-UHFFFAOYSA-N
XLogP3.41
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.41
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 N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide?
The IUPAC name of N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide (CID 10946580) is N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide.
What is the SMILES notation for N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide?
The canonical SMILES for N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide is CNC(=O)c1ccccc1Sc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide?
The InChIKey is NXQVAVZAULOMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-7-8-14(12(9-10)17(19)20)21-13-6-4-3-5-11(13)15(18)16-2/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide?
N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide has a molecular weight of 302.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methyl-2-nitrophenyl)sulfanylbenzamide is sourced from PubChem (CID 10946580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).