2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid

C17H23NO3S — CID 2341506

IUPAC2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NC1CCCCCCC1
InChIInChI=1S/C17H23NO3S/c19-16(18-13-8-4-2-1-3-5-9-13)12-22-15-11-7-6-10-14(15)17(20)21/h6-7,10-11,13H,1-5,8-9,12H2,(H,18,19)(H,20,21)
InChIKeyWJCIEXIEFPHIGF-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.71
Rot. Bonds5

About 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2341506) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2341506
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NC1CCCCCCC1
InChIInChI=1S/C17H23NO3S/c19-16(18-13-8-4-2-1-3-5-9-13)12-22-15-11-7-6-10-14(15)17(20)21/h6-7,10-11,13H,1-5,8-9,12H2,(H,18,19)(H,20,21)
InChIKeyWJCIEXIEFPHIGF-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 2341506) is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)NC1CCCCCCC1.
What is the InChIKey of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is WJCIEXIEFPHIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-16(18-13-8-4-2-1-3-5-9-13)12-22-15-11-7-6-10-14(15)17(20)21/h6-7,10-11,13H,1-5,8-9,12H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 321.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2341506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).