1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone

C22H29N5O3S — CID 4968326

IUPAC1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)CC2)cc1
InChIInChI=1S/C22H29N5O3S/c1-18(28)19-3-5-20(6-4-19)25-11-13-26(14-12-25)22-8-7-21(17-23-22)31(29,30)27-15-9-24(2)10-16-27/h3-8,17H,9-16H2,1-2H3
InChIKeyNBKZLZUCVDAKRQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.55
Rot. Bonds5

About 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 4968326) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone
PubChem CID4968326
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)CC2)cc1
InChIInChI=1S/C22H29N5O3S/c1-18(28)19-3-5-20(6-4-19)25-11-13-26(14-12-25)22-8-7-21(17-23-22)31(29,30)27-15-9-24(2)10-16-27/h3-8,17H,9-16H2,1-2H3
InChIKeyNBKZLZUCVDAKRQ-UHFFFAOYSA-N
XLogP1.55
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone (CID 4968326) is 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is NBKZLZUCVDAKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-18(28)19-3-5-20(6-4-19)25-11-13-26(14-12-25)22-8-7-21(17-23-22)31(29,30)27-15-9-24(2)10-16-27/h3-8,17H,9-16H2,1-2H3.
What are the key properties of 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 443.57 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 4968326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).