ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate

C23H22BrN3O6S — CID 4318019

IUPACethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H22BrN3O6S/c1-2-33-23(30)27-13-11-26(12-14-27)20-19(21(28)17-5-3-4-6-18(17)22(20)29)25-34(31,32)16-9-7-15(24)8-10-16/h3-10,25H,2,11-14H2,1H3
InChIKeyOBAZVCYDFSOHQZ-UHFFFAOYSA-N
MW548.42 g/mol
LogP2.79
Rot. Bonds5

About ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate

ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate (PubChem CID 4318019) has the molecular formula C23H22BrN3O6S and a molecular weight of 548.42 g/mol. Its IUPAC name is ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate
PubChem CID4318019
Molecular FormulaC23H22BrN3O6S
Molecular Weight548.42 g/mol
Exact Mass547.04
IUPAC Nameethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H22BrN3O6S/c1-2-33-23(30)27-13-11-26(12-14-27)20-19(21(28)17-5-3-4-6-18(17)22(20)29)25-34(31,32)16-9-7-15(24)8-10-16/h3-10,25H,2,11-14H2,1H3
InChIKeyOBAZVCYDFSOHQZ-UHFFFAOYSA-N
XLogP2.79
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate (CID 4318019) is ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate?
The InChIKey is OBAZVCYDFSOHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O6S/c1-2-33-23(30)27-13-11-26(12-14-27)20-19(21(28)17-5-3-4-6-18(17)22(20)29)25-34(31,32)16-9-7-15(24)8-10-16/h3-10,25H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate?
ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate has a molecular weight of 548.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 4318019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).