methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate

C20H23ClN2O4S — CID 126507609

IUPACmethyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cccc(Cl)c2)S(=O)(=O)C2CCNCC2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-20(24)16-7-5-15(6-8-16)14-23(18-4-2-3-17(21)13-18)28(25,26)19-9-11-22-12-10-19/h2-8,13,19,22H,9-12,14H2,1H3
InChIKeyVURLHXKMNYMFJN-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate

methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate (PubChem CID 126507609) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate
PubChem CID126507609
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Namemethyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cccc(Cl)c2)S(=O)(=O)C2CCNCC2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-20(24)16-7-5-15(6-8-16)14-23(18-4-2-3-17(21)13-18)28(25,26)19-9-11-22-12-10-19/h2-8,13,19,22H,9-12,14H2,1H3
InChIKeyVURLHXKMNYMFJN-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831
methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
CID 126507925
N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(3-hydroxycyclobutyl)piperidine-4-sulfonamide;N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperidine-4-sulfonamide;hydrochloride
CID 157369557
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate
CID 126545884
methyl 4-[(N-cyclohexylanilino)methyl]benzoate
CID 174449163
methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride
CID 126507606
4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 99130942
methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
CID 146221567
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
N-(3-chlorophenyl)-N-(piperidin-4-ylmethyl)propanamide
CID 25181844
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide
CID 99939703

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate (CID 126507609) is methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate is COC(=O)c1ccc(CN(c2cccc(Cl)c2)S(=O)(=O)C2CCNCC2)cc1.
What is the InChIKey of methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate?
The InChIKey is VURLHXKMNYMFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-27-20(24)16-7-5-15(6-8-16)14-23(18-4-2-3-17(21)13-18)28(25,26)19-9-11-22-12-10-19/h2-8,13,19,22H,9-12,14H2,1H3.
What are the key properties of methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate?
methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate has a molecular weight of 422.93 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate is sourced from PubChem (CID 126507609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).