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

C29H28N4O5S — CID 3799497

IUPACN-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H28N4O5S/c1-20(34)30-22-11-13-23(14-12-22)39(37,38)31-26-27(29(36)25-10-6-5-9-24(25)28(26)35)33-17-15-32(16-18-33)19-21-7-3-2-4-8-21/h2-14,31H,15-19H2,1H3,(H,30,34)
InChIKeyUNYWPVHQAQLYED-UHFFFAOYSA-N
MW544.63 g/mol
LogP3.03
Rot. Bonds7

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

N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 3799497) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
PubChem CID3799497
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC NameN-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H28N4O5S/c1-20(34)30-22-11-13-23(14-12-22)39(37,38)31-26-27(29(36)25-10-6-5-9-24(25)28(26)35)33-17-15-32(16-18-33)19-21-7-3-2-4-8-21/h2-14,31H,15-19H2,1H3,(H,30,34)
InChIKeyUNYWPVHQAQLYED-UHFFFAOYSA-N
XLogP3.03
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 53.03
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-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide (CID 3799497) is N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is UNYWPVHQAQLYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-20(34)30-22-11-13-23(14-12-22)39(37,38)31-26-27(29(36)25-10-6-5-9-24(25)28(26)35)33-17-15-32(16-18-33)19-21-7-3-2-4-8-21/h2-14,31H,15-19H2,1H3,(H,30,34).
What are the key properties of N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide?
N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 544.63 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3799497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).