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

C18H27N3O7S — CID 1143222

IUPACethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O7S/c1-5-28-18(23)20-10-8-19(9-11-20)17(22)13-21(29(4,24)25)14-6-7-15(26-2)16(12-14)27-3/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyIXSFZRBZSXVBNZ-UHFFFAOYSA-N
MW429.50 g/mol
LogP0.77
Rot. Bonds7

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

ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 1143222) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
PubChem CID1143222
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Nameethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O7S/c1-5-28-18(23)20-10-8-19(9-11-20)17(22)13-21(29(4,24)25)14-6-7-15(26-2)16(12-14)27-3/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyIXSFZRBZSXVBNZ-UHFFFAOYSA-N
XLogP0.77
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (CID 1143222) is ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is IXSFZRBZSXVBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-5-28-18(23)20-10-8-19(9-11-20)17(22)13-21(29(4,24)25)14-6-7-15(26-2)16(12-14)27-3/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 0.77, 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)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1143222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).