N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide

C15H16N2O5S — CID 92672171

IUPACN-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O5S/c1-22-15-7-5-12(6-8-15)10-16-23(20,21)11-13-3-2-4-14(9-13)17(18)19/h2-9,16H,10-11H2,1H3
InChIKeyXLPVMQFBOMDUPR-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.22
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide

N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 92672171) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
PubChem CID92672171
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O5S/c1-22-15-7-5-12(6-8-15)10-16-23(20,21)11-13-3-2-4-14(9-13)17(18)19/h2-9,16H,10-11H2,1H3
InChIKeyXLPVMQFBOMDUPR-UHFFFAOYSA-N
XLogP2.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.22
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-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007
N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide
CID 92680389
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
N-[3-(2-methoxyphenyl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 99955697
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 46770850
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide (CID 92672171) is N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide is COc1ccc(CNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is XLPVMQFBOMDUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-22-15-7-5-12(6-8-15)10-16-23(20,21)11-13-3-2-4-14(9-13)17(18)19/h2-9,16H,10-11H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide?
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 92672171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).