methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate

C22H21NO5S — CID 2856803

IUPACmethyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c1-27-20-14-12-19(13-15-20)23(29(25,26)21-6-4-3-5-7-21)16-17-8-10-18(11-9-17)22(24)28-2/h3-15H,16H2,1-2H3
InChIKeyMWFJDNNVKDCINK-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.88
Rot. Bonds7

About methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate

methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate (PubChem CID 2856803) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate
PubChem CID2856803
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Namemethyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c1-27-20-14-12-19(13-15-20)23(29(25,26)21-6-4-3-5-7-21)16-17-8-10-18(11-9-17)22(24)28-2/h3-15H,16H2,1-2H3
InChIKeyMWFJDNNVKDCINK-UHFFFAOYSA-N
XLogP3.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate?
The IUPAC name of methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate (CID 2856803) is methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate is COC(=O)c1ccc(CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate?
The InChIKey is MWFJDNNVKDCINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-27-20-14-12-19(13-15-20)23(29(25,26)21-6-4-3-5-7-21)16-17-8-10-18(11-9-17)22(24)28-2/h3-15H,16H2,1-2H3.
What are the key properties of methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate?
methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate has a molecular weight of 411.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-(benzenesulfonyl)-4-methoxyanilino]methyl]benzoate is sourced from PubChem (CID 2856803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).