ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate

C31H38N4O9S — CID 23288572

IUPACethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C(C)C)cn3)c(Oc3ccccc3OC)c(OCCO)c2)CC1
InChIInChI=1S/C31H38N4O9S/c1-5-42-31(38)35-14-12-34(13-15-35)30(37)23-18-24(33-45(39,40)28-11-10-22(20-32-28)21(2)3)29(27(19-23)43-17-16-36)44-26-9-7-6-8-25(26)41-4/h6-11,18-21,33,36H,5,12-17H2,1-4H3
InChIKeyAFCWGAJPJNBZFL-UHFFFAOYSA-N
MW642.73 g/mol
LogP4.09
Rot. Bonds12

About ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate

ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate (PubChem CID 23288572) has the molecular formula C31H38N4O9S and a molecular weight of 642.73 g/mol. Its IUPAC name is ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
PubChem CID23288572
Molecular FormulaC31H38N4O9S
Molecular Weight642.73 g/mol
Exact Mass642.24
IUPAC Nameethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C(C)C)cn3)c(Oc3ccccc3OC)c(OCCO)c2)CC1
InChIInChI=1S/C31H38N4O9S/c1-5-42-31(38)35-14-12-34(13-15-35)30(37)23-18-24(33-45(39,40)28-11-10-22(20-32-28)21(2)3)29(27(19-23)43-17-16-36)44-26-9-7-6-8-25(26)41-4/h6-11,18-21,33,36H,5,12-17H2,1-4H3
InChIKeyAFCWGAJPJNBZFL-UHFFFAOYSA-N
XLogP4.09
TPSA156.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.73
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate (CID 23288572) is ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C(C)C)cn3)c(Oc3ccccc3OC)c(OCCO)c2)CC1.
What is the InChIKey of ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate?
The InChIKey is AFCWGAJPJNBZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O9S/c1-5-42-31(38)35-14-12-34(13-15-35)30(37)23-18-24(33-45(39,40)28-11-10-22(20-32-28)21(2)3)29(27(19-23)43-17-16-36)44-26-9-7-6-8-25(26)41-4/h6-11,18-21,33,36H,5,12-17H2,1-4H3.
What are the key properties of ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate has a molecular weight of 642.73 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-5-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 23288572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).