N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide

C28H25FN4O5S — CID 4261850

IUPACN-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccc(F)cc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H25FN4O5S/c1-18(34)30-20-8-12-22(13-9-20)39(37,38)31-25-26(28(36)24-5-3-2-4-23(24)27(25)35)33-16-14-32(15-17-33)21-10-6-19(29)7-11-21/h2-13,31H,14-17H2,1H3,(H,30,34)
InChIKeyDDJAVDROWBVAEH-UHFFFAOYSA-N
MW548.60 g/mol
LogP3.18
Rot. Bonds6

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

N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 4261850) has the molecular formula C28H25FN4O5S and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
PubChem CID4261850
Molecular FormulaC28H25FN4O5S
Molecular Weight548.60 g/mol
Exact Mass548.15
IUPAC NameN-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccc(F)cc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H25FN4O5S/c1-18(34)30-20-8-12-22(13-9-20)39(37,38)31-25-26(28(36)24-5-3-2-4-23(24)27(25)35)33-16-14-32(15-17-33)21-10-6-19(29)7-11-21/h2-13,31H,14-17H2,1H3,(H,30,34)
InChIKeyDDJAVDROWBVAEH-UHFFFAOYSA-N
XLogP3.18
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 53.18
H-Bond Donors ≤ 52
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-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide (CID 4261850) is N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccc(F)cc4)CC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is DDJAVDROWBVAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O5S/c1-18(34)30-20-8-12-22(13-9-20)39(37,38)31-25-26(28(36)24-5-3-2-4-23(24)27(25)35)33-16-14-32(15-17-33)21-10-6-19(29)7-11-21/h2-13,31H,14-17H2,1H3,(H,30,34).
What are the key properties of N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide?
N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 548.60 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4261850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).