3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide

C16H16N2O5S — CID 34107028

IUPAC3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O5S/c1-12(19)13-7-5-8-15(10-13)24(22,23)17(2)11-14-6-3-4-9-16(14)18(20)21/h3-10H,11H2,1-2H3
InChIKeyOVPSWNNNVLUXMW-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.62
Rot. Bonds6

About 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide

3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide (PubChem CID 34107028) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
PubChem CID34107028
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O5S/c1-12(19)13-7-5-8-15(10-13)24(22,23)17(2)11-14-6-3-4-9-16(14)18(20)21/h3-10H,11H2,1-2H3
InChIKeyOVPSWNNNVLUXMW-UHFFFAOYSA-N
XLogP2.62
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
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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Related Compounds

4-ethoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107068
N,N-dimethyl-3-[methyl-[(2-methylphenyl)methyl]sulfamoyl]benzamide
CID 87024621
3-acetyl-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43272373
4-acetyl-N-methyl-N-(naphthalen-1-ylmethyl)benzenesulfonamide
CID 78767045
N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107036
3-acetyl-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384500
4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide
CID 60523296
N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
CID 112769113
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
3-(3-acetylphenyl)-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 171387338
5-(diethylsulfamoyl)-2-fluoro-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
CID 39142258

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide (CID 34107028) is 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide?
The InChIKey is OVPSWNNNVLUXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-12(19)13-7-5-8-15(10-13)24(22,23)17(2)11-14-6-3-4-9-16(14)18(20)21/h3-10H,11H2,1-2H3.
What are the key properties of 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide?
3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide has a molecular weight of 348.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 34107028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).