N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide

C15H16N2O5S — CID 31481454

IUPACN-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O5S/c1-11-6-7-14(9-15(11)17(18)19)23(20,21)16-10-12-4-3-5-13(8-12)22-2/h3-9,16H,10H2,1-2H3
InChIKeyDZCOAASWIZARME-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.39
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide

N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 31481454) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID31481454
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O5S/c1-11-6-7-14(9-15(11)17(18)19)23(20,21)16-10-12-4-3-5-13(8-12)22-2/h3-9,16H,10H2,1-2H3
InChIKeyDZCOAASWIZARME-UHFFFAOYSA-N
XLogP2.39
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.39
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

N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 49457381
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821
N-[(3-methoxyphenyl)methyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 55915793
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639523
3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028920
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 86959786
methyl 4-[(3-methoxyphenyl)methylsulfamoyl]benzoate
CID 26528153
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 100564076

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide (CID 31481454) is N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide is COc1cccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is DZCOAASWIZARME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-11-6-7-14(9-15(11)17(18)19)23(20,21)16-10-12-4-3-5-13(8-12)22-2/h3-9,16H,10H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 31481454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).