3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide

C20H33NO3S — CID 72691812

IUPAC3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide
SMILESCC(=CC(=O)NCCS(=O)(=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33NO3S/c1-14(7-18(22)21-5-6-25(23,24)19(2,3)4)20-11-15-8-16(12-20)10-17(9-15)13-20/h7,15-17H,5-6,8-13H2,1-4H3,(H,21,22)
InChIKeyUIFCJQJAMMJTMQ-UHFFFAOYSA-N
MW367.56 g/mol
LogP3.48
Rot. Bonds5

About 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide

3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide (PubChem CID 72691812) has the molecular formula C20H33NO3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide
PubChem CID72691812
Molecular FormulaC20H33NO3S
Molecular Weight367.56 g/mol
Exact Mass367.22
IUPAC Name3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide
SMILESCC(=CC(=O)NCCS(=O)(=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33NO3S/c1-14(7-18(22)21-5-6-25(23,24)19(2,3)4)20-11-15-8-16(12-20)10-17(9-15)13-20/h7,15-17H,5-6,8-13H2,1-4H3,(H,21,22)
InChIKeyUIFCJQJAMMJTMQ-UHFFFAOYSA-N
XLogP3.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide?
The IUPAC name of 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide (CID 72691812) is 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide.
What is the SMILES notation for 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide?
The canonical SMILES for 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide is CC(=CC(=O)NCCS(=O)(=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide?
The InChIKey is UIFCJQJAMMJTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3S/c1-14(7-18(22)21-5-6-25(23,24)19(2,3)4)20-11-15-8-16(12-20)10-17(9-15)13-20/h7,15-17H,5-6,8-13H2,1-4H3,(H,21,22).
What are the key properties of 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide?
3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide has a molecular weight of 367.56 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide is sourced from PubChem (CID 72691812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).