4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one

C15H23NO3S — CID 106736327

IUPAC4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one
SMILESCC(N)(C(=O)CCS(=O)(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H23NO3S/c1-14(2,3)20(18,19)11-10-13(17)15(4,16)12-8-6-5-7-9-12/h5-9H,10-11,16H2,1-4H3
InChIKeyPBRUFLGZVKIDCZ-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.03
Rot. Bonds5

About 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one

4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one (PubChem CID 106736327) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one.

Molecular Properties

Compound Name4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one
PubChem CID106736327
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one
SMILESCC(N)(C(=O)CCS(=O)(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H23NO3S/c1-14(2,3)20(18,19)11-10-13(17)15(4,16)12-8-6-5-7-9-12/h5-9H,10-11,16H2,1-4H3
InChIKeyPBRUFLGZVKIDCZ-UHFFFAOYSA-N
XLogP2.03
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one?
The IUPAC name of 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one (CID 106736327) is 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one.
What is the SMILES notation for 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one?
The canonical SMILES for 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one is CC(N)(C(=O)CCS(=O)(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one?
The InChIKey is PBRUFLGZVKIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-14(2,3)20(18,19)11-10-13(17)15(4,16)12-8-6-5-7-9-12/h5-9H,10-11,16H2,1-4H3.
What are the key properties of 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one?
4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one has a molecular weight of 297.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one is sourced from PubChem (CID 106736327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).