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

C22H27NO4S — CID 10046625

IUPACethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1C
InChIInChI=1S/C22H27NO4S/c1-4-27-21(24)22(19-8-6-5-7-9-19)14-15-23(16-18(22)3)28(25,26)20-12-10-17(2)11-13-20/h5-13,18H,4,14-16H2,1-3H3
InChIKeyQDFJWQQNNXWJLH-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.53
Rot. Bonds5

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

ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (PubChem CID 10046625) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
PubChem CID10046625
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1C
InChIInChI=1S/C22H27NO4S/c1-4-27-21(24)22(19-8-6-5-7-9-19)14-15-23(16-18(22)3)28(25,26)20-12-10-17(2)11-13-20/h5-13,18H,4,14-16H2,1-3H3
InChIKeyQDFJWQQNNXWJLH-UHFFFAOYSA-N
XLogP3.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (CID 10046625) is ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1C.
What is the InChIKey of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is QDFJWQQNNXWJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-4-27-21(24)22(19-8-6-5-7-9-19)14-15-23(16-18(22)3)28(25,26)20-12-10-17(2)11-13-20/h5-13,18H,4,14-16H2,1-3H3.
What are the key properties of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10046625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).