2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C22H36N4O3S — CID 162652892

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H36N4O3S/c1-18(21(27)25-12-10-23(5)11-13-25)24-14-16-26(17-15-24)30(28,29)20-8-6-19(7-9-20)22(2,3)4/h6-9,18H,10-17H2,1-5H3
InChIKeyQZXJUEIQJGVAOC-UHFFFAOYSA-N
MW436.62 g/mol
LogP1.45
Rot. Bonds4

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 162652892) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID162652892
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H36N4O3S/c1-18(21(27)25-12-10-23(5)11-13-25)24-14-16-26(17-15-24)30(28,29)20-8-6-19(7-9-20)22(2,3)4/h6-9,18H,10-17H2,1-5H3
InChIKeyQZXJUEIQJGVAOC-UHFFFAOYSA-N
XLogP1.45
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162670648
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162659273
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743851
(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17377417
[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]urea
CID 9220162
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876
4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
CID 8677525

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 162652892) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CC(C(=O)N1CCN(C)CC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is QZXJUEIQJGVAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-18(21(27)25-12-10-23(5)11-13-25)24-14-16-26(17-15-24)30(28,29)20-8-6-19(7-9-20)22(2,3)4/h6-9,18H,10-17H2,1-5H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 436.62 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 162652892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).