ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate

C20H30N2O5S — CID 2980911

IUPACethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C20H30N2O5S/c1-6-27-20(24)17-9-11-21(12-10-17)19(23)16(4)22(28(5,25)26)18-8-7-14(2)15(3)13-18/h7-8,13,16-17H,6,9-12H2,1-5H3
InChIKeyVOIBALGPIAWZFT-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.26
Rot. Bonds6

About ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate

ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate (PubChem CID 2980911) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
PubChem CID2980911
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Nameethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C20H30N2O5S/c1-6-27-20(24)17-9-11-21(12-10-17)19(23)16(4)22(28(5,25)26)18-8-7-14(2)15(3)13-18/h7-8,13,16-17H,6,9-12H2,1-5H3
InChIKeyVOIBALGPIAWZFT-UHFFFAOYSA-N
XLogP2.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 1251029
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 2975386
ethyl 1-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperidine-4-carboxylate
CID 2928913
N-(3,4-dimethylphenyl)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]methanesulfonamide
CID 961816
ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate
CID 124550686
1-[(2S)-2-(3-methyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
CID 95119036
N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 2972905
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118554
1-[(2R)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
CID 95195755
ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate
CID 133265202
ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 8991491
1-[(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
CID 95186261

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate (CID 2980911) is ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate?
The InChIKey is VOIBALGPIAWZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-6-27-20(24)17-9-11-21(12-10-17)19(23)16(4)22(28(5,25)26)18-8-7-14(2)15(3)13-18/h7-8,13,16-17H,6,9-12H2,1-5H3.
What are the key properties of ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 2980911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).