ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate

C24H30N2O5S — CID 110825051

IUPACethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3ccc(C)cc3C)c2)CC1
InChIInChI=1S/C24H30N2O5S/c1-4-31-24(28)19-10-12-26(13-11-19)32(29,30)21-7-5-6-20(15-21)23(27)16-25-22-9-8-17(2)14-18(22)3/h5-9,14-15,19,25H,4,10-13,16H2,1-3H3
InChIKeyBKPDQBIQZHTYHX-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.56
Rot. Bonds8

About ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 110825051) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID110825051
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Nameethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3ccc(C)cc3C)c2)CC1
InChIInChI=1S/C24H30N2O5S/c1-4-31-24(28)19-10-12-26(13-11-19)32(29,30)21-7-5-6-20(15-21)23(27)16-25-22-9-8-17(2)14-18(22)3/h5-9,14-15,19,25H,4,10-13,16H2,1-3H3
InChIKeyBKPDQBIQZHTYHX-UHFFFAOYSA-N
XLogP3.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825083
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825075
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825049
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830330
ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825066
ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830354
2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824167
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830414
ethyl 1-[3-[2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830329

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 110825051) is ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3ccc(C)cc3C)c2)CC1.
What is the InChIKey of ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is BKPDQBIQZHTYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-4-31-24(28)19-10-12-26(13-11-19)32(29,30)21-7-5-6-20(15-21)23(27)16-25-22-9-8-17(2)14-18(22)3/h5-9,14-15,19,25H,4,10-13,16H2,1-3H3.
What are the key properties of ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110825051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).