N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide

C24H30N2O2S — CID 3989718

IUPACN-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide
SMILESO=C(CSc1ccccc1C(=O)NCc1ccccc1)NC1CCCCCCC1
InChIInChI=1S/C24H30N2O2S/c27-23(26-20-13-7-2-1-3-8-14-20)18-29-22-16-10-9-15-21(22)24(28)25-17-19-11-5-4-6-12-19/h4-6,9-12,15-16,20H,1-3,7-8,13-14,17-18H2,(H,25,28)(H,26,27)
InChIKeyLBOUHRIONKHUNE-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.94
Rot. Bonds7

About N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide

N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 3989718) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide
PubChem CID3989718
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameN-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide
SMILESO=C(CSc1ccccc1C(=O)NCc1ccccc1)NC1CCCCCCC1
InChIInChI=1S/C24H30N2O2S/c27-23(26-20-13-7-2-1-3-8-14-20)18-29-22-16-10-9-15-21(22)24(28)25-17-19-11-5-4-6-12-19/h4-6,9-12,15-16,20H,1-3,7-8,13-14,17-18H2,(H,25,28)(H,26,27)
InChIKeyLBOUHRIONKHUNE-UHFFFAOYSA-N
XLogP4.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide (CID 3989718) is N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide is O=C(CSc1ccccc1C(=O)NCc1ccccc1)NC1CCCCCCC1.
What is the InChIKey of N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is LBOUHRIONKHUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c27-23(26-20-13-7-2-1-3-8-14-20)18-29-22-16-10-9-15-21(22)24(28)25-17-19-11-5-4-6-12-19/h4-6,9-12,15-16,20H,1-3,7-8,13-14,17-18H2,(H,25,28)(H,26,27).
What are the key properties of N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide?
N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 410.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 3989718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).