3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide

C27H30ClN3O4S — CID 25162407

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H30ClN3O4S/c1-29(18-19-35-25-12-10-24(28)11-13-25)27(32)23-8-5-9-26(20-23)36(33,34)31-16-14-30(15-17-31)21-22-6-3-2-4-7-22/h2-13,20H,14-19,21H2,1H3
InChIKeyFNSNNJKWPLPHKU-UHFFFAOYSA-N
MW528.07 g/mol
LogP4.00
Rot. Bonds9

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide (PubChem CID 25162407) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide
PubChem CID25162407
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H30ClN3O4S/c1-29(18-19-35-25-12-10-24(28)11-13-25)27(32)23-8-5-9-26(20-23)36(33,34)31-16-14-30(15-17-31)21-22-6-3-2-4-7-22/h2-13,20H,14-19,21H2,1H3
InChIKeyFNSNNJKWPLPHKU-UHFFFAOYSA-N
XLogP4.00
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.07
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide (CID 25162407) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide is CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide?
The InChIKey is FNSNNJKWPLPHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-29(18-19-35-25-12-10-24(28)11-13-25)27(32)23-8-5-9-26(20-23)36(33,34)31-16-14-30(15-17-31)21-22-6-3-2-4-7-22/h2-13,20H,14-19,21H2,1H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide has a molecular weight of 528.07 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide is sourced from PubChem (CID 25162407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).