N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide

C25H23N3O4S2 — CID 3796606

IUPACN-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C25H23N3O4S2/c29-24-19-9-4-5-10-20(19)25(30)23(22(24)26-34(31,32)21-11-6-16-33-21)28-14-12-27(13-15-28)17-18-7-2-1-3-8-18/h1-11,16,26H,12-15,17H2
InChIKeyFLKGIIDULITLQM-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.13
Rot. Bonds6

About N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide

N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide (PubChem CID 3796606) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
PubChem CID3796606
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C25H23N3O4S2/c29-24-19-9-4-5-10-20(19)25(30)23(22(24)26-34(31,32)21-11-6-16-33-21)28-14-12-27(13-15-28)17-18-7-2-1-3-8-18/h1-11,16,26H,12-15,17H2
InChIKeyFLKGIIDULITLQM-UHFFFAOYSA-N
XLogP3.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.13
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-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide (CID 3796606) is N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide is O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
The InChIKey is FLKGIIDULITLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c29-24-19-9-4-5-10-20(19)25(30)23(22(24)26-34(31,32)21-11-6-16-33-21)28-14-12-27(13-15-28)17-18-7-2-1-3-8-18/h1-11,16,26H,12-15,17H2.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide has a molecular weight of 493.61 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 3796606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).