1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine

C17H31NO2S — CID 64645967

IUPAC1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine
SMILESCNC(CS(=O)(=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NO2S/c1-16(2,3)21(19,20)11-15(18-4)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-15,18H,5-11H2,1-4H3
InChIKeyRMNCPYXSEMCVLP-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.00
Rot. Bonds4

About 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine

1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine (PubChem CID 64645967) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine
PubChem CID64645967
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine
SMILESCNC(CS(=O)(=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NO2S/c1-16(2,3)21(19,20)11-15(18-4)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-15,18H,5-11H2,1-4H3
InChIKeyRMNCPYXSEMCVLP-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine?
The IUPAC name of 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine (CID 64645967) is 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine is CNC(CS(=O)(=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine?
The InChIKey is RMNCPYXSEMCVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-16(2,3)21(19,20)11-15(18-4)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-15,18H,5-11H2,1-4H3.
What are the key properties of 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine?
1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine has a molecular weight of 313.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine is sourced from PubChem (CID 64645967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).