3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one

C17H22N2O4S — CID 17449768

IUPAC3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H22N2O4S/c20-16(8-13-24(22,23)15-4-2-1-3-5-15)18-9-11-19(12-10-18)17(21)14-6-7-14/h1-5,14H,6-13H2
InChIKeyJZJMTSAHTMJPGV-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.93
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one (PubChem CID 17449768) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
PubChem CID17449768
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H22N2O4S/c20-16(8-13-24(22,23)15-4-2-1-3-5-15)18-9-11-19(12-10-18)17(21)14-6-7-14/h1-5,14H,6-13H2
InChIKeyJZJMTSAHTMJPGV-UHFFFAOYSA-N
XLogP0.93
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
CID 110675677
3-(benzenesulfonyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416820
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
CID 121191965
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604611
[4-(benzenesulfonylmethyl)piperidin-1-yl]-cyclopentylmethanone
CID 110661946
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one (CID 17449768) is 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is JZJMTSAHTMJPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-16(8-13-24(22,23)15-4-2-1-3-5-15)18-9-11-19(12-10-18)17(21)14-6-7-14/h1-5,14H,6-13H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 350.44 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 17449768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).