3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide

C12H26N2O3S2 — CID 59503448

IUPAC3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide
SMILESCC(C)NC(=O)C(CSCCS(C)(=O)=O)NC(C)C
InChIInChI=1S/C12H26N2O3S2/c1-9(2)13-11(12(15)14-10(3)4)8-18-6-7-19(5,16)17/h9-11,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyKIGSOMNCRXXBRV-UHFFFAOYSA-N
MW310.49 g/mol
LogP0.66
Rot. Bonds9

About 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide

3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide (PubChem CID 59503448) has the molecular formula C12H26N2O3S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide
PubChem CID59503448
Molecular FormulaC12H26N2O3S2
Molecular Weight310.49 g/mol
Exact Mass310.14
IUPAC Name3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide
SMILESCC(C)NC(=O)C(CSCCS(C)(=O)=O)NC(C)C
InChIInChI=1S/C12H26N2O3S2/c1-9(2)13-11(12(15)14-10(3)4)8-18-6-7-19(5,16)17/h9-11,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyKIGSOMNCRXXBRV-UHFFFAOYSA-N
XLogP0.66
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 50.66
H-Bond Donors ≤ 52
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 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide?
The IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide (CID 59503448) is 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide?
The canonical SMILES for 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide is CC(C)NC(=O)C(CSCCS(C)(=O)=O)NC(C)C.
What is the InChIKey of 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide?
The InChIKey is KIGSOMNCRXXBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S2/c1-9(2)13-11(12(15)14-10(3)4)8-18-6-7-19(5,16)17/h9-11,13H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide?
3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide has a molecular weight of 310.49 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfanyl)-N-propan-2-yl-2-(propan-2-ylamino)propanamide is sourced from PubChem (CID 59503448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).