ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate

C18H19N3O5S — CID 2133616

IUPACethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIInChI=1S/C18H19N3O5S/c1-2-26-18(23)20-8-10-21(11-9-20)27(24,25)15-7-6-14-16-12(15)4-3-5-13(16)17(22)19-14/h3-7H,2,8-11H2,1H3,(H,19,22)
InChIKeyIOBWKHFRECTYSE-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.87
Rot. Bonds3

About ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate

ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate (PubChem CID 2133616) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate
PubChem CID2133616
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Nameethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIInChI=1S/C18H19N3O5S/c1-2-26-18(23)20-8-10-21(11-9-20)27(24,25)15-7-6-14-16-12(15)4-3-5-13(16)17(22)19-14/h3-7H,2,8-11H2,1H3,(H,19,22)
InChIKeyIOBWKHFRECTYSE-UHFFFAOYSA-N
XLogP1.87
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate (CID 2133616) is ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1.
What is the InChIKey of ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is IOBWKHFRECTYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-2-26-18(23)20-8-10-21(11-9-20)27(24,25)15-7-6-14-16-12(15)4-3-5-13(16)17(22)19-14/h3-7H,2,8-11H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate?
ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2133616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).