4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide

C28H26ClN3O3S2 — CID 46842524

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cccs1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H26ClN3O3S2/c29-24-11-7-21(8-12-24)26-5-2-1-4-23(26)20-31-15-17-32(18-16-31)25-13-9-22(10-14-25)28(33)30-37(34,35)27-6-3-19-36-27/h1-14,19H,15-18,20H2,(H,30,33)
InChIKeyZWGWNUJGGOVHDH-UHFFFAOYSA-N
MW552.12 g/mol
LogP5.51
Rot. Bonds7

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide (PubChem CID 46842524) has the molecular formula C28H26ClN3O3S2 and a molecular weight of 552.12 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide
PubChem CID46842524
Molecular FormulaC28H26ClN3O3S2
Molecular Weight552.12 g/mol
Exact Mass551.11
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cccs1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H26ClN3O3S2/c29-24-11-7-21(8-12-24)26-5-2-1-4-23(26)20-31-15-17-32(18-16-31)25-13-9-22(10-14-25)28(33)30-37(34,35)27-6-3-19-36-27/h1-14,19H,15-18,20H2,(H,30,33)
InChIKeyZWGWNUJGGOVHDH-UHFFFAOYSA-N
XLogP5.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.12
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide (CID 46842524) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide is O=C(NS(=O)(=O)c1cccs1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide?
The InChIKey is ZWGWNUJGGOVHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3S2/c29-24-11-7-21(8-12-24)26-5-2-1-4-23(26)20-31-15-17-32(18-16-31)25-13-9-22(10-14-25)28(33)30-37(34,35)27-6-3-19-36-27/h1-14,19H,15-18,20H2,(H,30,33).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide has a molecular weight of 552.12 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide is sourced from PubChem (CID 46842524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).