4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one

C16H22N2O4S — CID 16863880

IUPAC4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O4S/c1-16(2)15(20)17-10-11-18(16)14(19)9-6-12-23(21,22)13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,17,20)
InChIKeyXRLPGORIQAOCAG-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.98
Rot. Bonds5

About 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one

4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 16863880) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one
PubChem CID16863880
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O4S/c1-16(2)15(20)17-10-11-18(16)14(19)9-6-12-23(21,22)13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,17,20)
InChIKeyXRLPGORIQAOCAG-UHFFFAOYSA-N
XLogP0.98
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one (CID 16863880) is 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is XRLPGORIQAOCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-16(2)15(20)17-10-11-18(16)14(19)9-6-12-23(21,22)13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,17,20).
What are the key properties of 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one?
4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 338.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 16863880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).