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

C24H25N3O6S — CID 3770506

IUPACethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H25N3O6S/c1-3-33-24(30)27-14-12-26(13-15-27)21-20(22(28)18-6-4-5-7-19(18)23(21)29)25-34(31,32)17-10-8-16(2)9-11-17/h4-11,25H,3,12-15H2,1-2H3
InChIKeyVUJQRJBLSJUGPS-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.34
Rot. Bonds5

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

ethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate (PubChem CID 3770506) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is ethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate
PubChem CID3770506
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Nameethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H25N3O6S/c1-3-33-24(30)27-14-12-26(13-15-27)21-20(22(28)18-6-4-5-7-19(18)23(21)29)25-34(31,32)17-10-8-16(2)9-11-17/h4-11,25H,3,12-15H2,1-2H3
InChIKeyVUJQRJBLSJUGPS-UHFFFAOYSA-N
XLogP2.34
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.34
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-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate (CID 3770506) is ethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate?
The InChIKey is VUJQRJBLSJUGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-3-33-24(30)27-14-12-26(13-15-27)21-20(22(28)18-6-4-5-7-19(18)23(21)29)25-34(31,32)17-10-8-16(2)9-11-17/h4-11,25H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate?
ethyl 4-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 2.34, 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-methylphenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3770506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).