methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate

C21H26N2O5S — CID 126541158

IUPACmethyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCOCC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-27-21(24)19-9-7-18(8-10-19)17-23(20-5-3-2-4-6-20)29(25,26)16-13-22-11-14-28-15-12-22/h2-10H,11-17H2,1H3
InChIKeyDDAVOCWZLGXMNB-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.14
Rot. Bonds8

About methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate

methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate (PubChem CID 126541158) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
PubChem CID126541158
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCOCC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-27-21(24)19-9-7-18(8-10-19)17-23(20-5-3-2-4-6-20)29(25,26)16-13-22-11-14-28-15-12-22/h2-10H,11-17H2,1H3
InChIKeyDDAVOCWZLGXMNB-UHFFFAOYSA-N
XLogP2.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 126541190
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 160636729
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-3-morpholin-4-yl-N-phenylpropane-1-sulfonamide;methyl 3-fluoro-4-[[N-(3-morpholin-4-ylpropylsulfonyl)anilino]methyl]benzoate
CID 158227088
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
CID 126507925
N-[[4-(2-aminoacetyl)phenyl]methyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide;methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
CID 162027373
methyl 4-[(2-morpholin-4-ylacetyl)-phenylmethoxyamino]benzoate
CID 142799155
N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide
CID 159257184
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
CID 146221567
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate
CID 160636730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate (CID 126541158) is methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate?
The InChIKey is DDAVOCWZLGXMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-21(24)19-9-7-18(8-10-19)17-23(20-5-3-2-4-6-20)29(25,26)16-13-22-11-14-28-15-12-22/h2-10H,11-17H2,1H3.
What are the key properties of methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate?
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate is sourced from PubChem (CID 126541158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).