ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate

C24H30N2O7S — CID 110825075

IUPACethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3cc(OC)ccc3OC)c2)CC1
InChIInChI=1S/C24H30N2O7S/c1-4-33-24(28)17-10-12-26(13-11-17)34(29,30)20-7-5-6-18(14-20)22(27)16-25-21-15-19(31-2)8-9-23(21)32-3/h5-9,14-15,17,25H,4,10-13,16H2,1-3H3
InChIKeyVPXPRAHDJCLZLY-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.96
Rot. Bonds10

About ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 110825075) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID110825075
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Nameethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3cc(OC)ccc3OC)c2)CC1
InChIInChI=1S/C24H30N2O7S/c1-4-33-24(28)17-10-12-26(13-11-17)34(29,30)20-7-5-6-18(14-20)22(27)16-25-21-15-19(31-2)8-9-23(21)32-3/h5-9,14-15,17,25H,4,10-13,16H2,1-3H3
InChIKeyVPXPRAHDJCLZLY-UHFFFAOYSA-N
XLogP2.96
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824490
2-(2,5-dimethoxyanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824762
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825083
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-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825066
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 9098514
ethyl 1-[3-[2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830329
ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830414

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 110825075) is ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3cc(OC)ccc3OC)c2)CC1.
What is the InChIKey of ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is VPXPRAHDJCLZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-4-33-24(28)17-10-12-26(13-11-17)34(29,30)20-7-5-6-18(14-20)22(27)16-25-21-15-19(31-2)8-9-23(21)32-3/h5-9,14-15,17,25H,4,10-13,16H2,1-3H3.
What are the key properties of ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110825075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).