N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide

C21H26ClN3O4S — CID 2954170

IUPACN-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCOc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClN3O4S/c1-17(26)23-18-7-9-19(10-8-18)30(27,28)25-14-12-24(13-15-25)11-4-16-29-21-6-3-2-5-20(21)22/h2-3,5-10H,4,11-16H2,1H3,(H,23,26)
InChIKeyYJTVMCIYXDRSDA-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.07
Rot. Bonds8

About N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 2954170) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID2954170
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC NameN-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCOc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClN3O4S/c1-17(26)23-18-7-9-19(10-8-18)30(27,28)25-14-12-24(13-15-25)11-4-16-29-21-6-3-2-5-20(21)22/h2-3,5-10H,4,11-16H2,1H3,(H,23,26)
InChIKeyYJTVMCIYXDRSDA-UHFFFAOYSA-N
XLogP3.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 2954170) is N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCOc3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is YJTVMCIYXDRSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-17(26)23-18-7-9-19(10-8-18)30(27,28)25-14-12-24(13-15-25)11-4-16-29-21-6-3-2-5-20(21)22/h2-3,5-10H,4,11-16H2,1H3,(H,23,26).
What are the key properties of N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 451.98 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 2954170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).