2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide

C23H32N2O2S — CID 8895658

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N2O2S/c1-22(2,3)25-21(27)18-6-4-5-7-19(18)28-14-20(26)24-23-11-15-8-16(12-23)10-17(9-15)13-23/h4-7,15-17H,8-14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyCIXMXWIBYHINMH-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.39
Rot. Bonds5

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide (PubChem CID 8895658) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide
PubChem CID8895658
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N2O2S/c1-22(2,3)25-21(27)18-6-4-5-7-19(18)28-14-20(26)24-23-11-15-8-16(12-23)10-17(9-15)13-23/h4-7,15-17H,8-14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyCIXMXWIBYHINMH-UHFFFAOYSA-N
XLogP4.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.39
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]sulfanyl-N-tert-butylbenzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide (CID 8895658) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide?
The InChIKey is CIXMXWIBYHINMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-22(2,3)25-21(27)18-6-4-5-7-19(18)28-14-20(26)24-23-11-15-8-16(12-23)10-17(9-15)13-23/h4-7,15-17H,8-14H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide has a molecular weight of 400.59 g/mol, XLogP of 4.39, 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]sulfanyl-N-tert-butylbenzamide is sourced from PubChem (CID 8895658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).