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

C26H25N3O5S2 — CID 1423408

IUPACN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
SMILESCCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C26H25N3O5S2/c1-2-34-21-11-6-5-10-20(21)28-13-15-29(16-14-28)24-23(27-36(32,33)22-12-7-17-35-22)25(30)18-8-3-4-9-19(18)26(24)31/h3-12,17,27H,2,13-16H2,1H3
InChIKeyIWDXUFGXDULHDB-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.54
Rot. Bonds7

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

N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide (PubChem CID 1423408) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
PubChem CID1423408
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
SMILESCCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C26H25N3O5S2/c1-2-34-21-11-6-5-10-20(21)28-13-15-29(16-14-28)24-23(27-36(32,33)22-12-7-17-35-22)25(30)18-8-3-4-9-19(18)26(24)31/h3-12,17,27H,2,13-16H2,1H3
InChIKeyIWDXUFGXDULHDB-UHFFFAOYSA-N
XLogP3.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide (CID 1423408) is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide is CCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
The InChIKey is IWDXUFGXDULHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-2-34-21-11-6-5-10-20(21)28-13-15-29(16-14-28)24-23(27-36(32,33)22-12-7-17-35-22)25(30)18-8-3-4-9-19(18)26(24)31/h3-12,17,27H,2,13-16H2,1H3.
What are the key properties of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide has a molecular weight of 523.64 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 1423408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).