2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide

C15H16N2O5S — CID 42960706

IUPAC2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)c1ccccc1
InChIInChI=1S/C15H16N2O5S/c1-11(12-6-4-3-5-7-12)16-23(20,21)15-9-8-13(17(18)19)10-14(15)22-2/h3-11,16H,1-2H3
InChIKeyXQFZXMQBULGBNA-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.64
Rot. Bonds6

About 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide

2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 42960706) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
PubChem CID42960706
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)c1ccccc1
InChIInChI=1S/C15H16N2O5S/c1-11(12-6-4-3-5-7-12)16-23(20,21)15-9-8-13(17(18)19)10-14(15)22-2/h3-11,16H,1-2H3
InChIKeyXQFZXMQBULGBNA-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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

(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
CID 61132115
2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55434492
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
4-chloro-2-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 50876121
2-methoxy-4,5-dimethyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 40921810
N-(4-hydroxy-3-methylbutan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754770
4-chloro-2,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 991853
N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 55689590
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
2-bromo-4,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 9185824
2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 9185826
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide (CID 42960706) is 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is XQFZXMQBULGBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-11(12-6-4-3-5-7-12)16-23(20,21)15-9-8-13(17(18)19)10-14(15)22-2/h3-11,16H,1-2H3.
What are the key properties of 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide?
2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 42960706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).