4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one

C12H25NO3S — CID 106736458

IUPAC4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one
SMILESCCCC(CN)C(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-5-6-10(9-13)11(14)7-8-17(15,16)12(2,3)4/h10H,5-9,13H2,1-4H3
InChIKeyJPWOGELPLIVEGP-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.53
Rot. Bonds7

About 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one

4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one (PubChem CID 106736458) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one
PubChem CID106736458
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one
SMILESCCCC(CN)C(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-5-6-10(9-13)11(14)7-8-17(15,16)12(2,3)4/h10H,5-9,13H2,1-4H3
InChIKeyJPWOGELPLIVEGP-UHFFFAOYSA-N
XLogP1.53
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one?
The IUPAC name of 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one (CID 106736458) is 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one.
What is the SMILES notation for 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one?
The canonical SMILES for 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one is CCCC(CN)C(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one?
The InChIKey is JPWOGELPLIVEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-5-6-10(9-13)11(14)7-8-17(15,16)12(2,3)4/h10H,5-9,13H2,1-4H3.
What are the key properties of 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one?
4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one has a molecular weight of 263.40 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-tert-butylsulfonylheptan-3-one is sourced from PubChem (CID 106736458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).