1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one

C17H25ClN2O4S — CID 3242933

IUPAC1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H25ClN2O4S/c1-17(2,3)16(21)12-19-7-9-20(10-8-19)25(22,23)15-11-13(18)5-6-14(15)24-4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyFWSNTJUSDVRKID-UHFFFAOYSA-N
MW388.92 g/mol
LogP2.27
Rot. Bonds5

About 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one

1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 3242933) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID3242933
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Name1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H25ClN2O4S/c1-17(2,3)16(21)12-19-7-9-20(10-8-19)25(22,23)15-11-13(18)5-6-14(15)24-4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyFWSNTJUSDVRKID-UHFFFAOYSA-N
XLogP2.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one (CID 3242933) is 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is FWSNTJUSDVRKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-17(2,3)16(21)12-19-7-9-20(10-8-19)25(22,23)15-11-13(18)5-6-14(15)24-4/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one?
1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 388.92 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 3242933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).