N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide

C24H21N3O4S2 — CID 5156328

IUPACN-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C24H21N3O4S2/c28-23-18-9-4-5-10-19(18)24(29)22(21(23)25-33(30,31)20-11-6-16-32-20)27-14-12-26(13-15-27)17-7-2-1-3-8-17/h1-11,16,25H,12-15H2
InChIKeyIGVBOXJPXTXGSG-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.14
Rot. Bonds5

About N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide

N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide (PubChem CID 5156328) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide
PubChem CID5156328
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC NameN-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C24H21N3O4S2/c28-23-18-9-4-5-10-19(18)24(29)22(21(23)25-33(30,31)20-11-6-16-32-20)27-14-12-26(13-15-27)17-7-2-1-3-8-17/h1-11,16,25H,12-15H2
InChIKeyIGVBOXJPXTXGSG-UHFFFAOYSA-N
XLogP3.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.14
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 N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide (CID 5156328) is N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide is O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide?
The InChIKey is IGVBOXJPXTXGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c28-23-18-9-4-5-10-19(18)24(29)22(21(23)25-33(30,31)20-11-6-16-32-20)27-14-12-26(13-15-27)17-7-2-1-3-8-17/h1-11,16,25H,12-15H2.
What are the key properties of N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide?
N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide has a molecular weight of 479.58 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 5156328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).