3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide

C25H27N3O4S — CID 24980240

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H27N3O4S/c1-32-24-13-6-5-12-23(24)26-25(29)21-10-7-11-22(18-21)33(30,31)28-16-14-27(15-17-28)19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H,26,29)
InChIKeyTXVWOYREZUQZNC-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.45
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide (PubChem CID 24980240) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide
PubChem CID24980240
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H27N3O4S/c1-32-24-13-6-5-12-23(24)26-25(29)21-10-7-11-22(18-21)33(30,31)28-16-14-27(15-17-28)19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H,26,29)
InChIKeyTXVWOYREZUQZNC-UHFFFAOYSA-N
XLogP3.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
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-methoxyphenyl)benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide (CID 24980240) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide?
The InChIKey is TXVWOYREZUQZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-32-24-13-6-5-12-23(24)26-25(29)21-10-7-11-22(18-21)33(30,31)28-16-14-27(15-17-28)19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H,26,29).
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide has a molecular weight of 465.58 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 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-methoxyphenyl)benzamide is sourced from PubChem (CID 24980240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).