4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide

C16H18N2O4S2 — CID 133291800

IUPAC4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SCc2cc(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4S2/c1-11-4-5-12(2)13(8-11)10-23-16-7-6-14(24(21,22)17-3)9-15(16)18(19)20/h4-9,17H,10H2,1-3H3
InChIKeyXMGRLYSCKTXQST-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.41
Rot. Bonds6

About 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide

4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133291800) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133291800
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SCc2cc(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4S2/c1-11-4-5-12(2)13(8-11)10-23-16-7-6-14(24(21,22)17-3)9-15(16)18(19)20/h4-9,17H,10H2,1-3H3
InChIKeyXMGRLYSCKTXQST-UHFFFAOYSA-N
XLogP3.41
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197153
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
CID 5154041
2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197939

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide (CID 133291800) is 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(SCc2cc(C)ccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XMGRLYSCKTXQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-11-4-5-12(2)13(8-11)10-23-16-7-6-14(24(21,22)17-3)9-15(16)18(19)20/h4-9,17H,10H2,1-3H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide?
4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 366.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133291800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).