methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate

C32H39NO5S — CID 59948602

IUPACmethyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COC(C2CCN(S(=O)(=O)c3ccccc3)CC2)C(C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C32H39NO5S/c1-23-11-9-10-14-27(23)29-21-24(15-16-28(29)31(34)37-5)22-38-30(32(2,3)4)25-17-19-33(20-18-25)39(35,36)26-12-7-6-8-13-26/h6-16,21,25,30H,17-20,22H2,1-5H3
InChIKeyWQOPEBMAIMVDQG-UHFFFAOYSA-N
MW549.73 g/mol
LogP6.48
Rot. Bonds8

About methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 59948602) has the molecular formula C32H39NO5S and a molecular weight of 549.73 g/mol. Its IUPAC name is methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate
PubChem CID59948602
Molecular FormulaC32H39NO5S
Molecular Weight549.73 g/mol
Exact Mass549.25
IUPAC Namemethyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COC(C2CCN(S(=O)(=O)c3ccccc3)CC2)C(C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C32H39NO5S/c1-23-11-9-10-14-27(23)29-21-24(15-16-28(29)31(34)37-5)22-38-30(32(2,3)4)25-17-19-33(20-18-25)39(35,36)26-12-7-6-8-13-26/h6-16,21,25,30H,17-20,22H2,1-5H3
InChIKeyWQOPEBMAIMVDQG-UHFFFAOYSA-N
XLogP6.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate with MolForge

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Related Compounds

(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
(4-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
methyl 2-spiro[1H-indene-1,4''-(hexahydropyridine)]-1-ylsulfonylbenzoate
CID 10068542
4-[4-(Benzhydryloxy)piperidino]butyl-4-(tert-butyl)benzoate
CID 10300579
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 3380710
(4-Methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2510970
Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate
CID 3582654
Naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
CID 4838311
(4-Methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 7806888
(2,5-Dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509130
Ethyl 3-(1-{[methyl(phenylsulfonyl)amino]methyl}-3-(4-phenylpiperidyl)propyl)benzoate
CID 479881
ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate
CID 139092711

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate (CID 59948602) is methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(COC(C2CCN(S(=O)(=O)c3ccccc3)CC2)C(C)(C)C)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is WQOPEBMAIMVDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5S/c1-23-11-9-10-14-27(23)29-21-24(15-16-28(29)31(34)37-5)22-38-30(32(2,3)4)25-17-19-33(20-18-25)39(35,36)26-12-7-6-8-13-26/h6-16,21,25,30H,17-20,22H2,1-5H3.
What are the key properties of methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 549.73 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[1-(benzenesulfonyl)piperidin-4-yl]-2,2-dimethylpropoxy]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 59948602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).