ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C24H29NO5S — CID 26396397

IUPACethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C24H29NO5S/c1-4-30-23(27)24(16-21-9-6-5-8-18(21)2)14-7-15-25(17-24)31(28,29)22-12-10-20(11-13-22)19(3)26/h5-6,8-13H,4,7,14-17H2,1-3H3/t24-/m1/s1
InChIKeyPHHNHTVYNNNZAQ-XMMPIXPASA-N
MW443.57 g/mol
LogP3.77
Rot. Bonds7

About ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 26396397) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID26396397
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Nameethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C24H29NO5S/c1-4-30-23(27)24(16-21-9-6-5-8-18(21)2)14-7-15-25(17-24)31(28,29)22-12-10-20(11-13-22)19(3)26/h5-6,8-13H,4,7,14-17H2,1-3H3/t24-/m1/s1
InChIKeyPHHNHTVYNNNZAQ-XMMPIXPASA-N
XLogP3.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45180150
ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 74496693
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 25477508
ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 26326053
ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
CID 45232505
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 26321946
ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45214940
ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42462822
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 28732748

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 26396397) is ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1.
What is the InChIKey of ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is PHHNHTVYNNNZAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29NO5S/c1-4-30-23(27)24(16-21-9-6-5-8-18(21)2)14-7-15-25(17-24)31(28,29)22-12-10-20(11-13-22)19(3)26/h5-6,8-13H,4,7,14-17H2,1-3H3/t24-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 26396397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).