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

C24H23BrN2O6S — CID 4309009

IUPACethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H23BrN2O6S/c1-2-33-24(30)15-11-13-27(14-12-15)21-20(22(28)18-5-3-4-6-19(18)23(21)29)26-34(31,32)17-9-7-16(25)8-10-17/h3-10,15,26H,2,11-14H2,1H3
InChIKeyDTXUOGXORNOTAH-UHFFFAOYSA-N
MW547.43 g/mol
LogP3.29
Rot. Bonds6

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

ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate (PubChem CID 4309009) has the molecular formula C24H23BrN2O6S and a molecular weight of 547.43 g/mol. Its IUPAC name is ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
PubChem CID4309009
Molecular FormulaC24H23BrN2O6S
Molecular Weight547.43 g/mol
Exact Mass546.05
IUPAC Nameethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H23BrN2O6S/c1-2-33-24(30)15-11-13-27(14-12-15)21-20(22(28)18-5-3-4-6-19(18)23(21)29)26-34(31,32)17-9-7-16(25)8-10-17/h3-10,15,26H,2,11-14H2,1H3
InChIKeyDTXUOGXORNOTAH-UHFFFAOYSA-N
XLogP3.29
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 53.29
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 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate (CID 4309009) is ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
The InChIKey is DTXUOGXORNOTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O6S/c1-2-33-24(30)15-11-13-27(14-12-15)21-20(22(28)18-5-3-4-6-19(18)23(21)29)26-34(31,32)17-9-7-16(25)8-10-17/h3-10,15,26H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate has a molecular weight of 547.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 4309009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).