[2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate

C22H21NO5S — CID 87367125

IUPAC[2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate
SMILESCOc1ccc(CNCC(=O)c2ccccc2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c1-27-18-13-11-17(12-14-18)15-23-16-21(24)20-9-5-6-10-22(20)28-29(25,26)19-7-3-2-4-8-19/h2-14,23H,15-16H2,1H3
InChIKeyKEELKAPEASVYHW-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.44
Rot. Bonds9

About [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate

[2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate (PubChem CID 87367125) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate
PubChem CID87367125
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate
SMILESCOc1ccc(CNCC(=O)c2ccccc2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c1-27-18-13-11-17(12-14-18)15-23-16-21(24)20-9-5-6-10-22(20)28-29(25,26)19-7-3-2-4-8-19/h2-14,23H,15-16H2,1H3
InChIKeyKEELKAPEASVYHW-UHFFFAOYSA-N
XLogP3.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonamido)-N-[(4-methoxyphenyl)methyl]acetamide
CID 112992791
2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824502
2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 45475412
1-(4-methoxyphenyl)-N-(phenylsulfonimidoyl)methanamine
CID 175957833
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
1-[(4-methoxyphenyl)methylamino]-3-methylbutan-2-one
CID 177295585
[5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate
CID 173139151
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
1-(3-amino-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 82258345
4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
CID 4737368
(2-propanoylphenyl) 3-fluorobenzenesulfonate
CID 18170869

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate (CID 87367125) is [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate is COc1ccc(CNCC(=O)c2ccccc2OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate?
The InChIKey is KEELKAPEASVYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-27-18-13-11-17(12-14-18)15-23-16-21(24)20-9-5-6-10-22(20)28-29(25,26)19-7-3-2-4-8-19/h2-14,23H,15-16H2,1H3.
What are the key properties of [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate?
[2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate has a molecular weight of 411.48 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate is sourced from PubChem (CID 87367125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).