3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline

C14H13N3O6S — CID 133405077

IUPAC3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
SMILESCS(=O)(=O)c1cc(NCc2cccc([N+](=O)[O-])c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6S/c1-24(22,23)14-8-11(5-6-13(14)17(20)21)15-9-10-3-2-4-12(7-10)16(18)19/h2-8,15H,9H2,1H3
InChIKeyOEEBRDSIQMUFEP-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.52
Rot. Bonds6

About 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline

3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 133405077) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
PubChem CID133405077
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC Name3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
SMILESCS(=O)(=O)c1cc(NCc2cccc([N+](=O)[O-])c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6S/c1-24(22,23)14-8-11(5-6-13(14)17(20)21)15-9-10-3-2-4-12(7-10)16(18)19/h2-8,15H,9H2,1H3
InChIKeyOEEBRDSIQMUFEP-UHFFFAOYSA-N
XLogP2.52
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.52
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'}

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline
CID 78836052
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133402272

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline (CID 133405077) is 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline is CS(=O)(=O)c1cc(NCc2cccc([N+](=O)[O-])c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is OEEBRDSIQMUFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-24(22,23)14-8-11(5-6-13(14)17(20)21)15-9-10-3-2-4-12(7-10)16(18)19/h2-8,15H,9H2,1H3.
What are the key properties of 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline?
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 351.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 133405077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).