methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate

C23H29ClN2O6S2 — CID 58718454

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate
SMILESCCCS(=O)(=O)N1CCCC(N(Cc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H29ClN2O6S2/c1-3-15-33(28,29)25-14-4-5-21(17-25)26(34(30,31)22-12-10-20(24)11-13-22)16-18-6-8-19(9-7-18)23(27)32-2/h6-13,21H,3-5,14-17H2,1-2H3
InChIKeyODMGNPKHINBQRB-UHFFFAOYSA-N
MW529.08 g/mol
LogP3.52
Rot. Bonds9

About methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate

methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate (PubChem CID 58718454) has the molecular formula C23H29ClN2O6S2 and a molecular weight of 529.08 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate
PubChem CID58718454
Molecular FormulaC23H29ClN2O6S2
Molecular Weight529.08 g/mol
Exact Mass528.12
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate
SMILESCCCS(=O)(=O)N1CCCC(N(Cc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H29ClN2O6S2/c1-3-15-33(28,29)25-14-4-5-21(17-25)26(34(30,31)22-12-10-20(24)11-13-22)16-18-6-8-19(9-7-18)23(27)32-2/h6-13,21H,3-5,14-17H2,1-2H3
InChIKeyODMGNPKHINBQRB-UHFFFAOYSA-N
XLogP3.52
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.08
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 58718491
methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate
CID 90364669
methyl 4-[[(4-methoxyphenyl)sulfonyl-[1-(2-methylpropanoyl)piperidin-3-yl]amino]methyl]benzoate
CID 58718475
tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10301939
methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10143749
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
CID 78107937
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
CID 2909473
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51393659
N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 46104164
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate (CID 58718454) is methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate is CCCS(=O)(=O)N1CCCC(N(Cc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate?
The InChIKey is ODMGNPKHINBQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O6S2/c1-3-15-33(28,29)25-14-4-5-21(17-25)26(34(30,31)22-12-10-20(24)11-13-22)16-18-6-8-19(9-7-18)23(27)32-2/h6-13,21H,3-5,14-17H2,1-2H3.
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate has a molecular weight of 529.08 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 58718454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).