3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one

C12H25N3O3S — CID 63607109

IUPAC3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one
SMILESCC(C)NCCCS(=O)(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C12H25N3O3S/c1-10(2)13-6-5-9-19(17,18)15-8-7-14-11(16)12(15,3)4/h10,13H,5-9H2,1-4H3,(H,14,16)
InChIKeyHOQCUHJBJZIVAI-UHFFFAOYSA-N
MW291.42 g/mol
LogP-0.09
Rot. Bonds6

About 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one

3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one (PubChem CID 63607109) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one
PubChem CID63607109
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one
SMILESCC(C)NCCCS(=O)(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C12H25N3O3S/c1-10(2)13-6-5-9-19(17,18)15-8-7-14-11(16)12(15,3)4/h10,13H,5-9H2,1-4H3,(H,14,16)
InChIKeyHOQCUHJBJZIVAI-UHFFFAOYSA-N
XLogP-0.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one (CID 63607109) is 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one is CC(C)NCCCS(=O)(=O)N1CCNC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one?
The InChIKey is HOQCUHJBJZIVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-10(2)13-6-5-9-19(17,18)15-8-7-14-11(16)12(15,3)4/h10,13H,5-9H2,1-4H3,(H,14,16).
What are the key properties of 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one?
3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one has a molecular weight of 291.42 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one is sourced from PubChem (CID 63607109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).