methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate

C27H30N2O6S — CID 24732494

IUPACmethyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(N(Cc3ccco3)C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C27H30N2O6S/c1-34-27(31)22-7-5-20(6-8-22)18-28-15-13-23(14-16-28)29(19-24-4-3-17-35-24)26(30)21-9-11-25(12-10-21)36(2,32)33/h3-12,17,23H,13-16,18-19H2,1-2H3
InChIKeyBEVCWLMZPBEKQK-UHFFFAOYSA-N
MW510.61 g/mol
LogP3.78
Rot. Bonds8

About methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate (PubChem CID 24732494) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate
PubChem CID24732494
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Namemethyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(N(Cc3ccco3)C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C27H30N2O6S/c1-34-27(31)22-7-5-20(6-8-22)18-28-15-13-23(14-16-28)29(19-24-4-3-17-35-24)26(30)21-9-11-25(12-10-21)36(2,32)33/h3-12,17,23H,13-16,18-19H2,1-2H3
InChIKeyBEVCWLMZPBEKQK-UHFFFAOYSA-N
XLogP3.78
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732237
N-cyclopropyl-N-(furan-2-ylmethyl)benzamide
CID 47022966
N-cyclopropyl-N-(furan-2-ylmethyl)-4-iodobenzamide
CID 60731680
N-benzyl-N-cyclopropyl-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 38253066
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
4-[[cyclopropyl-(4-methylsulfonylbenzoyl)amino]methyl]-N-methylbenzamide
CID 33351444
N-(2-methoxyethyl)-4-methylsulfonyl-N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]benzamide
CID 24732571
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide
CID 24731104
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2559812
N-cyclopentyl-4-fluoro-N-(furan-2-ylmethyl)benzamide
CID 60737869
N-(furan-2-ylmethyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771277
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate (CID 24732494) is methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(N(Cc3ccco3)C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is BEVCWLMZPBEKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-34-27(31)22-7-5-20(6-8-22)18-28-15-13-23(14-16-28)29(19-24-4-3-17-35-24)26(30)21-9-11-25(12-10-21)36(2,32)33/h3-12,17,23H,13-16,18-19H2,1-2H3.
What are the key properties of methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 510.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24732494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).