1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide

C16H18N2O4S — CID 92682818

IUPAC1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C16H18N2O4S/c1-11-7-12(2)16(13(3)8-11)17-23(21,22)10-14-5-4-6-15(9-14)18(19)20/h4-9,17H,10H2,1-3H3
InChIKeyCZERFUXUKMAGMA-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.46
Rot. Bonds5

About 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide

1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide (PubChem CID 92682818) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
PubChem CID92682818
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C16H18N2O4S/c1-11-7-12(2)16(13(3)8-11)17-23(21,22)10-14-5-4-6-15(9-14)18(19)20/h4-9,17H,10H2,1-3H3
InChIKeyCZERFUXUKMAGMA-UHFFFAOYSA-N
XLogP3.46
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.46
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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Related Compounds

N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 38007901
4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
CID 174190837
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92677491
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide
CID 43909414
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
CID 28636555
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92683075
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide?
The IUPAC name of 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide (CID 92682818) is 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide?
The canonical SMILES for 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide is Cc1cc(C)c(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide?
The InChIKey is CZERFUXUKMAGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11-7-12(2)16(13(3)8-11)17-23(21,22)10-14-5-4-6-15(9-14)18(19)20/h4-9,17H,10H2,1-3H3.
What are the key properties of 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide?
1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide is sourced from PubChem (CID 92682818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).