N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

C17H28N2OS — CID 121239165

IUPACN-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)NC1CCCCCCC1)n1cccc1
InChIInChI=1S/C17H28N2OS/c1-21-14-11-16(19-12-7-8-13-19)17(20)18-15-9-5-3-2-4-6-10-15/h7-8,12-13,15-16H,2-6,9-11,14H2,1H3,(H,18,20)
InChIKeyADJQLOCDFUPZNQ-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.01
Rot. Bonds6

About N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 121239165) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID121239165
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)NC1CCCCCCC1)n1cccc1
InChIInChI=1S/C17H28N2OS/c1-21-14-11-16(19-12-7-8-13-19)17(20)18-15-9-5-3-2-4-6-10-15/h7-8,12-13,15-16H,2-6,9-11,14H2,1H3,(H,18,20)
InChIKeyADJQLOCDFUPZNQ-UHFFFAOYSA-N
XLogP4.01
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 121239165) is N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is CSCCC(C(=O)NC1CCCCCCC1)n1cccc1.
What is the InChIKey of N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is ADJQLOCDFUPZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-21-14-11-16(19-12-7-8-13-19)17(20)18-15-9-5-3-2-4-6-10-15/h7-8,12-13,15-16H,2-6,9-11,14H2,1H3,(H,18,20).
What are the key properties of N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 308.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 121239165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).