7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one

C14H22N2O3S — CID 58144712

IUPAC7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ncccn1
InChIInChI=1S/C14H22N2O3S/c1-12(2)20(18,19)10-5-3-4-7-13(17)11-14-15-8-6-9-16-14/h6,8-9,12H,3-5,7,10-11H2,1-2H3
InChIKeyIDDBHNWAAQNMND-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.97
Rot. Bonds9

About 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one

7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one (PubChem CID 58144712) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one.

Molecular Properties

Compound Name7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one
PubChem CID58144712
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ncccn1
InChIInChI=1S/C14H22N2O3S/c1-12(2)20(18,19)10-5-3-4-7-13(17)11-14-15-8-6-9-16-14/h6,8-9,12H,3-5,7,10-11H2,1-2H3
InChIKeyIDDBHNWAAQNMND-UHFFFAOYSA-N
XLogP1.97
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one?
The IUPAC name of 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one (CID 58144712) is 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one.
What is the SMILES notation for 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one?
The canonical SMILES for 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ncccn1.
What is the InChIKey of 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one?
The InChIKey is IDDBHNWAAQNMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-12(2)20(18,19)10-5-3-4-7-13(17)11-14-15-8-6-9-16-14/h6,8-9,12H,3-5,7,10-11H2,1-2H3.
What are the key properties of 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one?
7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one has a molecular weight of 298.41 g/mol, XLogP of 1.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one is sourced from PubChem (CID 58144712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).