(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone

C13H24N2O4S — CID 107406180

IUPAC(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone
SMILESCC1(O)CCCN(C(=O)C2CCCN2S(C)(=O)=O)CC1
InChIInChI=1S/C13H24N2O4S/c1-13(17)6-4-8-14(10-7-13)12(16)11-5-3-9-15(11)20(2,18)19/h11,17H,3-10H2,1-2H3
InChIKeyYWICAEAUUQYONK-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.17
Rot. Bonds2

About (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone

(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone (PubChem CID 107406180) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone
PubChem CID107406180
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone
SMILESCC1(O)CCCN(C(=O)C2CCCN2S(C)(=O)=O)CC1
InChIInChI=1S/C13H24N2O4S/c1-13(17)6-4-8-14(10-7-13)12(16)11-5-3-9-15(11)20(2,18)19/h11,17H,3-10H2,1-2H3
InChIKeyYWICAEAUUQYONK-UHFFFAOYSA-N
XLogP0.17
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone (CID 107406180) is (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone is CC1(O)CCCN(C(=O)C2CCCN2S(C)(=O)=O)CC1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone?
The InChIKey is YWICAEAUUQYONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-13(17)6-4-8-14(10-7-13)12(16)11-5-3-9-15(11)20(2,18)19/h11,17H,3-10H2,1-2H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone?
(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone has a molecular weight of 304.41 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 107406180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).