(4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate

C27H27NO6S — CID 42988286

IUPAC(4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H27NO6S/c1-33-25(29)22-14-12-21(13-15-22)20-34-26(30)27(23-8-4-2-5-9-23)16-18-28(19-17-27)35(31,32)24-10-6-3-7-11-24/h2-15H,16-20H2,1H3
InChIKeyGNKYXGAYMICMAO-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.94
Rot. Bonds7

About (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate

(4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate (PubChem CID 42988286) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
PubChem CID42988286
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name(4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H27NO6S/c1-33-25(29)22-14-12-21(13-15-22)20-34-26(30)27(23-8-4-2-5-9-23)16-18-28(19-17-27)35(31,32)24-10-6-3-7-11-24/h2-15H,16-20H2,1H3
InChIKeyGNKYXGAYMICMAO-UHFFFAOYSA-N
XLogP3.94
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
(3-methoxycarbonylphenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 8527045
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate
CID 126855619
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate (CID 42988286) is (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate is COC(=O)c1ccc(COC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate?
The InChIKey is GNKYXGAYMICMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-33-25(29)22-14-12-21(13-15-22)20-34-26(30)27(23-8-4-2-5-9-23)16-18-28(19-17-27)35(31,32)24-10-6-3-7-11-24/h2-15H,16-20H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate?
(4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 42988286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).