1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C16H22N2O3S — CID 138531753

IUPAC1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)C)c2)CC1
InChIInChI=1S/C16H22N2O3S/c1-4-16(19)17-8-10-18(11-9-17)22(20,21)15-7-5-6-14(12-15)13(2)3/h4-7,12-13H,1,8-11H2,2-3H3
InChIKeyHXCWDIZLTIBOOX-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.83
Rot. Bonds4

About 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 138531753) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID138531753
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)C)c2)CC1
InChIInChI=1S/C16H22N2O3S/c1-4-16(19)17-8-10-18(11-9-17)22(20,21)15-7-5-6-14(12-15)13(2)3/h4-7,12-13H,1,8-11H2,2-3H3
InChIKeyHXCWDIZLTIBOOX-UHFFFAOYSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 138531816
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
1-[1-(3-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974927
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]ethanamine
CID 43585548
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 39968648
1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405047
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
N-(cyclopropylmethyl)-1-(3-propan-2-ylphenyl)sulfonylpiperidin-4-amine
CID 119987730
3-(furan-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78288616

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 138531753) is 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)C)c2)CC1.
What is the InChIKey of 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HXCWDIZLTIBOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-4-16(19)17-8-10-18(11-9-17)22(20,21)15-7-5-6-14(12-15)13(2)3/h4-7,12-13H,1,8-11H2,2-3H3.
What are the key properties of 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 322.43 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138531753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).