4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide

C22H24N2O3S — CID 4718142

IUPAC4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H24N2O3S/c23-28(25,26)22-12-8-18(9-13-22)14-15-24-16-19-6-10-21(11-7-19)27-17-20-4-2-1-3-5-20/h1-13,24H,14-17H2,(H2,23,25,26)
InChIKeyWMOHVEJNGYRFPC-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.25
Rot. Bonds9

About 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 4718142) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID4718142
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H24N2O3S/c23-28(25,26)22-12-8-18(9-13-22)14-15-24-16-19-6-10-21(11-7-19)27-17-20-4-2-1-3-5-20/h1-13,24H,14-17H2,(H2,23,25,26)
InChIKeyWMOHVEJNGYRFPC-UHFFFAOYSA-N
XLogP3.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-diethylaminoethoxybenzyl)benzene-1,4-bis-sulfonamide (I-3)
CID 25059531
4-[2-[(4-Methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 4718971
4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
N-[(4-methoxyphenyl)methyl]-4-propoxybenzenesulfonamide
CID 1870954
N-(4-Methoxy-benzyl)-4-(piperidine-1-sulfonyl)-benzenesulfonamide
CID 654019
Benzyl-(4-benzyloxy-benzyl)-amine
CID 2756615
N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 57401389
1-[(4-Methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylurea
CID 821106
N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 779351
N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077703
4-[2-({4-[(4-Chlorobenzyl)oxy]-3-methoxybenzyl}amino)ethyl]benzenesulfonamide hydrochloride
CID 2967148
CID 2983339
CID 2983339

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide (CID 4718142) is 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is WMOHVEJNGYRFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c23-28(25,26)22-12-8-18(9-13-22)14-15-24-16-19-6-10-21(11-7-19)27-17-20-4-2-1-3-5-20/h1-13,24H,14-17H2,(H2,23,25,26).
What are the key properties of 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4718142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).