ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate

C19H29N3O7S — CID 132672880

IUPACethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C19H29N3O7S/c1-6-29-19(24)21-11-9-20(10-12-21)18(23)14(2)22(30(5,25)26)15-7-8-16(27-3)17(13-15)28-4/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeySTBDUICGJAYLCK-UHFFFAOYSA-N
MW443.52 g/mol
LogP1.16
Rot. Bonds7

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

ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 132672880) has the molecular formula C19H29N3O7S and a molecular weight of 443.52 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
PubChem CID132672880
Molecular FormulaC19H29N3O7S
Molecular Weight443.52 g/mol
Exact Mass443.17
IUPAC Nameethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C19H29N3O7S/c1-6-29-19(24)21-11-9-20(10-12-21)18(23)14(2)22(30(5,25)26)15-7-8-16(27-3)17(13-15)28-4/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeySTBDUICGJAYLCK-UHFFFAOYSA-N
XLogP1.16
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118554
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118793
ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 2237096
ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 8991491
N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 2972905
N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
CID 95186250
ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
CID 2980911
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 2975386
ethyl 4-[2-methoxy-5-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate
CID 30148645
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 2967691
N-(2-methoxy-5-methylphenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
CID 50946275
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
CID 95118493

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate (CID 132672880) is ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is STBDUICGJAYLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O7S/c1-6-29-19(24)21-11-9-20(10-12-21)18(23)14(2)22(30(5,25)26)15-7-8-16(27-3)17(13-15)28-4/h7-8,13-14H,6,9-12H2,1-5H3.
What are the key properties of ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 132672880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).