N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

C26H22FN3O4S — CID 3481469

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C26H22FN3O4S/c27-18-10-12-19(13-11-18)29-14-16-30(17-15-29)24-23(28-35(33,34)20-6-2-1-3-7-20)25(31)21-8-4-5-9-22(21)26(24)32/h1-13,28H,14-17H2
InChIKeyMTZPSZZQVKEZFF-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.22
Rot. Bonds5

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 3481469) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID3481469
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C26H22FN3O4S/c27-18-10-12-19(13-11-18)29-14-16-30(17-15-29)24-23(28-35(33,34)20-6-2-1-3-7-20)25(31)21-8-4-5-9-22(21)26(24)32/h1-13,28H,14-17H2
InChIKeyMTZPSZZQVKEZFF-UHFFFAOYSA-N
XLogP3.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 3481469) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is MTZPSZZQVKEZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c27-18-10-12-19(13-11-18)29-14-16-30(17-15-29)24-23(28-35(33,34)20-6-2-1-3-7-20)25(31)21-8-4-5-9-22(21)26(24)32/h1-13,28H,14-17H2.
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 491.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 3481469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).