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

C27H29NO4S — CID 93483009

IUPACbenzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@](C(=O)OCc3ccccc3)(c3ccccc3)[C@H](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/t22-,27-/m1/s1
InChIKeyBKRKRKJVVVDWKX-AJTFRIOCSA-N
MW463.60 g/mol
LogP4.71
Rot. Bonds6

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

benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (PubChem CID 93483009) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
PubChem CID93483009
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Namebenzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@](C(=O)OCc3ccccc3)(c3ccccc3)[C@H](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/t22-,27-/m1/s1
InChIKeyBKRKRKJVVVDWKX-AJTFRIOCSA-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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Related Compounds

4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic acid
CID 98738
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
1-(4-(Ethoxycarbonyl)benzenesulfonyl)piperidine-4-carboxylic acid
CID 2405280
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
methyl 2-spiro[1H-indene-1,4''-(hexahydropyridine)]-1-ylsulfonylbenzoate
CID 10068542
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] benzoate
CID 2640600
Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate
CID 3582654
Naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
CID 4838311
Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
Benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24686238
4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (CID 93483009) is benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CC[C@](C(=O)OCc3ccccc3)(c3ccccc3)[C@H](C)C2)cc1.
What is the InChIKey of benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is BKRKRKJVVVDWKX-AJTFRIOCSA-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/t22-,27-/m1/s1.
What are the key properties of benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
benzyl (3S,4R)-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 (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 93483009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).