N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide

C15H16N2O5S — CID 737618

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O5S/c1-22-14-6-2-12(3-7-14)10-11-16-23(20,21)15-8-4-13(5-9-15)17(18)19/h2-9,16H,10-11H2,1H3
InChIKeyQCOVAPJIFGOZQP-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.12
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide

N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 737618) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID737618
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O5S/c1-22-14-6-2-12(3-7-14)10-11-16-23(20,21)15-8-4-13(5-9-15)17(18)19/h2-9,16H,10-11H2,1H3
InChIKeyQCOVAPJIFGOZQP-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
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

4-[2-[(2-Methoxy-4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 168284619
N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 2886234
3-[[4-(benzenesulfonamido)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
CID 9936924
N-(2-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 835338
4-[(4-Methoxybenzyl)amino]benzenesulfonamide
CID 834412
N-(3-(2-aminoethyl)-4-methoxyphenyl)benzenesulfonamide
CID 11849204
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 16277962
N-ethyl-4-(4-nitrophenoxy)benzenesulfonamide
CID 44531247
N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 750280
N-(4-ethylphenyl)-4-methoxybenzenesulfonamide
CID 306812
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 1129586
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 1129577

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide (CID 737618) is N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is QCOVAPJIFGOZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-22-14-6-2-12(3-7-14)10-11-16-23(20,21)15-8-4-13(5-9-15)17(18)19/h2-9,16H,10-11H2,1H3.
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 737618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).