2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid

C19H23NO3S — CID 3837339

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO3S/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)
InChIKeyVFTFNANXAXYBHK-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.56
Rot. Bonds5

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 3837339) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID3837339
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO3S/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)
InChIKeyVFTFNANXAXYBHK-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 3837339) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is VFTFNANXAXYBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 345.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 3837339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).