N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide

C16H15N3O7S — CID 4051043

IUPACN-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7S/c1-10-3-5-12(6-4-10)27(25,26)9-13-15(18(21)22)8-7-14(17-11(2)20)16(13)19(23)24/h3-8H,9H2,1-2H3,(H,17,20)
InChIKeyDMOKNIISTHCWCX-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.74
Rot. Bonds6

About N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide

N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide (PubChem CID 4051043) has the molecular formula C16H15N3O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide
PubChem CID4051043
Molecular FormulaC16H15N3O7S
Molecular Weight393.38 g/mol
Exact Mass393.06
IUPAC NameN-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7S/c1-10-3-5-12(6-4-10)27(25,26)9-13-15(18(21)22)8-7-14(17-11(2)20)16(13)19(23)24/h3-8H,9H2,1-2H3,(H,17,20)
InChIKeyDMOKNIISTHCWCX-UHFFFAOYSA-N
XLogP2.74
TPSA149.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide?
The IUPAC name of N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide (CID 4051043) is N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide.
What is the SMILES notation for N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide?
The canonical SMILES for N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide is CC(=O)Nc1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide?
The InChIKey is DMOKNIISTHCWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S/c1-10-3-5-12(6-4-10)27(25,26)9-13-15(18(21)22)8-7-14(17-11(2)20)16(13)19(23)24/h3-8H,9H2,1-2H3,(H,17,20).
What are the key properties of N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide?
N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide has a molecular weight of 393.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide is sourced from PubChem (CID 4051043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).