2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C29H29N3O6S — CID 158015134

IUPAC2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccnc(CC(=O)C4(c5ccc6c(c5)OCO6)CC4)c3)cc2)CC1
InChIInChI=1S/C29H29N3O6S/c1-20(33)31-12-14-32(15-13-31)39(35,36)25-5-2-21(3-6-25)22-8-11-30-24(16-22)18-28(34)29(9-10-29)23-4-7-26-27(17-23)38-19-37-26/h2-8,11,16-17H,9-10,12-15,18-19H2,1H3
InChIKeyLUQUZWFHDKJHGN-UHFFFAOYSA-N
MW547.63 g/mol
LogP3.17
Rot. Bonds7

About 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 158015134) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID158015134
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccnc(CC(=O)C4(c5ccc6c(c5)OCO6)CC4)c3)cc2)CC1
InChIInChI=1S/C29H29N3O6S/c1-20(33)31-12-14-32(15-13-31)39(35,36)25-5-2-21(3-6-25)22-8-11-30-24(16-22)18-28(34)29(9-10-29)23-4-7-26-27(17-23)38-19-37-26/h2-8,11,16-17H,9-10,12-15,18-19H2,1H3
InChIKeyLUQUZWFHDKJHGN-UHFFFAOYSA-N
XLogP3.17
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 158015134) is 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccnc(CC(=O)C4(c5ccc6c(c5)OCO6)CC4)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is LUQUZWFHDKJHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-20(33)31-12-14-32(15-13-31)39(35,36)25-5-2-21(3-6-25)22-8-11-30-24(16-22)18-28(34)29(9-10-29)23-4-7-26-27(17-23)38-19-37-26/h2-8,11,16-17H,9-10,12-15,18-19H2,1H3.
What are the key properties of 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 547.63 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 158015134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).