N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide

C15H16N2O4S2 — CID 26941888

IUPACN-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCSc1ccc(CN(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O4S2/c1-16(11-12-7-9-13(22-2)10-8-12)23(20,21)15-6-4-3-5-14(15)17(18)19/h3-10H,11H2,1-2H3
InChIKeyYSMCUPUEFANNJK-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.14
Rot. Bonds6

About N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide

N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 26941888) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID26941888
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCSc1ccc(CN(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O4S2/c1-16(11-12-7-9-13(22-2)10-8-12)23(20,21)15-6-4-3-5-14(15)17(18)19/h3-10H,11H2,1-2H3
InChIKeyYSMCUPUEFANNJK-UHFFFAOYSA-N
XLogP3.14
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.14
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

N-methyl-4-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541999
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
2-chloro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]pyridine-3-sulfonamide
CID 61052637
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49237408
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 7937871
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide (CID 26941888) is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide is CSc1ccc(CN(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is YSMCUPUEFANNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-16(11-12-7-9-13(22-2)10-8-12)23(20,21)15-6-4-3-5-14(15)17(18)19/h3-10H,11H2,1-2H3.
What are the key properties of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide?
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 352.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 26941888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).