benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

C27H29NO4S — CID 3019452

IUPACbenzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)(c3ccccc3)C(C)C2)cc1
InChIInChI=1S/C27H29NO4S/c1-21-13-15-25(16-14-21)33(30,31)28-18-17-27(22(2)19-28,24-11-7-4-8-12-24)26(29)32-20-23-9-5-3-6-10-23/h3-16,22H,17-20H2,1-2H3
InChIKeyBKRKRKJVVVDWKX-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.71
Rot. Bonds6

About benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (PubChem CID 3019452) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
PubChem CID3019452
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Namebenzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)(c3ccccc3)C(C)C2)cc1
InChIInChI=1S/C27H29NO4S/c1-21-13-15-25(16-14-21)33(30,31)28-18-17-27(22(2)19-28,24-11-7-4-8-12-24)26(29)32-20-23-9-5-3-6-10-23/h3-16,22H,17-20H2,1-2H3
InChIKeyBKRKRKJVVVDWKX-UHFFFAOYSA-N
XLogP4.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (CID 3019452) is benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)(c3ccccc3)C(C)C2)cc1.
What is the InChIKey of benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is BKRKRKJVVVDWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-21-13-15-25(16-14-21)33(30,31)28-18-17-27(22(2)19-28,24-11-7-4-8-12-24)26(29)32-20-23-9-5-3-6-10-23/h3-16,22H,17-20H2,1-2H3.
What are the key properties of benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 3019452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).