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

C34H35NO5S — CID 59949123

IUPACmethyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COC(c2ccccc2)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1-c1ccccc1C
InChIInChI=1S/C34H35NO5S/c1-25-11-9-10-16-30(25)32-23-26(17-18-31(32)34(36)39-2)24-40-33(27-12-5-3-6-13-27)28-19-21-35(22-20-28)41(37,38)29-14-7-4-8-15-29/h3-18,23,28,33H,19-22,24H2,1-2H3
InChIKeySCJDIRXEOPBFFI-UHFFFAOYSA-N
MW569.72 g/mol
LogP6.81
Rot. Bonds9

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

methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 59949123) has the molecular formula C34H35NO5S and a molecular weight of 569.72 g/mol. Its IUPAC name is methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate
PubChem CID59949123
Molecular FormulaC34H35NO5S
Molecular Weight569.72 g/mol
Exact Mass569.22
IUPAC Namemethyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COC(c2ccccc2)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1-c1ccccc1C
InChIInChI=1S/C34H35NO5S/c1-25-11-9-10-16-30(25)32-23-26(17-18-31(32)34(36)39-2)24-40-33(27-12-5-3-6-13-27)28-19-21-35(22-20-28)41(37,38)29-14-7-4-8-15-29/h3-18,23,28,33H,19-22,24H2,1-2H3
InChIKeySCJDIRXEOPBFFI-UHFFFAOYSA-N
XLogP6.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
[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
[(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate
CID 134945904
[2-[[Benzenesulfonyl(methyl)amino]methyl]-4-[4-[benzyloxycarbonyl(ethyl)amino]-1-piperidyl]-2-phenyl-butyl] benzoate
CID 478331
4-(4-{3-(Ethoxycarbonyl)-6-[4-(trifluoromethyl)phenyl]-1-naphthyl}phenyl)piperidinium methanesulfonate
CID 86648056
Ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 87456788

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate (CID 59949123) is methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(COC(c2ccccc2)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is SCJDIRXEOPBFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO5S/c1-25-11-9-10-16-30(25)32-23-26(17-18-31(32)34(36)39-2)24-40-33(27-12-5-3-6-13-27)28-19-21-35(22-20-28)41(37,38)29-14-7-4-8-15-29/h3-18,23,28,33H,19-22,24H2,1-2H3.
What are the key properties of methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 569.72 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 59949123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).