[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

C24H28N2O5S2 — CID 4885517

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N2O5S2/c27-21(25-15-24-11-16-8-17(12-24)10-18(9-16)13-24)14-31-23(28)19-4-1-2-5-20(19)26-33(29,30)22-6-3-7-32-22/h1-7,16-18,26H,8-15H2,(H,25,27)
InChIKeyAMDPEJNKNYHMLY-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.04
Rot. Bonds8

About [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 4885517) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID4885517
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N2O5S2/c27-21(25-15-24-11-16-8-17(12-24)10-18(9-16)13-24)14-31-23(28)19-4-1-2-5-20(19)26-33(29,30)22-6-3-7-32-22/h1-7,16-18,26H,8-15H2,(H,25,27)
InChIKeyAMDPEJNKNYHMLY-UHFFFAOYSA-N
XLogP4.04
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 4885517) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is AMDPEJNKNYHMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c27-21(25-15-24-11-16-8-17(12-24)10-18(9-16)13-24)14-31-23(28)19-4-1-2-5-20(19)26-33(29,30)22-6-3-7-32-22/h1-7,16-18,26H,8-15H2,(H,25,27).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 488.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 4885517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).