methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate

C20H24N2O4S — CID 159868704

IUPACmethyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-20(23)18-12-10-17(11-13-18)16-22(19-8-4-2-5-9-19)27(24,25)21-14-6-3-7-15-21/h2,4-5,8-13H,3,6-7,14-16H2,1H3
InChIKeyHLOBGLDHNVCDKP-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate

methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate (PubChem CID 159868704) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
PubChem CID159868704
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-20(23)18-12-10-17(11-13-18)16-22(19-8-4-2-5-9-19)27(24,25)21-14-6-3-7-15-21/h2,4-5,8-13H,3,6-7,14-16H2,1H3
InChIKeyHLOBGLDHNVCDKP-UHFFFAOYSA-N
XLogP3.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
CID 146221567
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-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate
CID 126545884
methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
CID 126507925
methyl 4-[(N-cyclohexylanilino)methyl]benzoate
CID 174449163
3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid
CID 60829650
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
N-(2-hydroxyethyl)-N-phenylpiperidine-1-sulfonamide
CID 111462838
4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid
CID 154800853
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride
CID 159965732

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate (CID 159868704) is methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate is COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate?
The InChIKey is HLOBGLDHNVCDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-20(23)18-12-10-17(11-13-18)16-22(19-8-4-2-5-9-19)27(24,25)21-14-6-3-7-15-21/h2,4-5,8-13H,3,6-7,14-16H2,1H3.
What are the key properties of methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate?
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate has a molecular weight of 388.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate is sourced from PubChem (CID 159868704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).