2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine

C14H29NO4S2 — CID 65097119

IUPAC2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine
SMILESCCS(=O)(=O)CCCC(CNC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H29NO4S2/c1-4-20(16,17)8-5-6-13(10-15-12(2)3)14-7-9-21(18,19)11-14/h12-15H,4-11H2,1-3H3
InChIKeySZYDEIAJNAKETN-UHFFFAOYSA-N
MW339.52 g/mol
LogP1.25
Rot. Bonds9

About 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine

2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine (PubChem CID 65097119) has the molecular formula C14H29NO4S2 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine
PubChem CID65097119
Molecular FormulaC14H29NO4S2
Molecular Weight339.52 g/mol
Exact Mass339.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine
SMILESCCS(=O)(=O)CCCC(CNC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H29NO4S2/c1-4-20(16,17)8-5-6-13(10-15-12(2)3)14-7-9-21(18,19)11-14/h12-15H,4-11H2,1-3H3
InChIKeySZYDEIAJNAKETN-UHFFFAOYSA-N
XLogP1.25
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine (CID 65097119) is 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine is CCS(=O)(=O)CCCC(CNC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine?
The InChIKey is SZYDEIAJNAKETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4S2/c1-4-20(16,17)8-5-6-13(10-15-12(2)3)14-7-9-21(18,19)11-14/h12-15H,4-11H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine?
2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine has a molecular weight of 339.52 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 65097119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).