N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide

C24H38N2O2S — CID 144522215

IUPACN-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide
SMILESCCC1CC2CC(CC(C)(O)C2)C1NC(=O)C(C)(C)N(C)Sc1ccccc1C
InChIInChI=1S/C24H38N2O2S/c1-7-18-12-17-13-19(15-24(5,28)14-17)21(18)25-22(27)23(3,4)26(6)29-20-11-9-8-10-16(20)2/h8-11,17-19,21,28H,7,12-15H2,1-6H3,(H,25,27)
InChIKeyOLRBDRLKTAUSEP-UHFFFAOYSA-N
MW418.65 g/mol
LogP4.79
Rot. Bonds6

About N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide

N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide (PubChem CID 144522215) has the molecular formula C24H38N2O2S and a molecular weight of 418.65 g/mol. Its IUPAC name is N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide.

Molecular Properties

Compound NameN-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide
PubChem CID144522215
Molecular FormulaC24H38N2O2S
Molecular Weight418.65 g/mol
Exact Mass418.27
IUPAC NameN-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide
SMILESCCC1CC2CC(CC(C)(O)C2)C1NC(=O)C(C)(C)N(C)Sc1ccccc1C
InChIInChI=1S/C24H38N2O2S/c1-7-18-12-17-13-19(15-24(5,28)14-17)21(18)25-22(27)23(3,4)26(6)29-20-11-9-8-10-16(20)2/h8-11,17-19,21,28H,7,12-15H2,1-6H3,(H,25,27)
InChIKeyOLRBDRLKTAUSEP-UHFFFAOYSA-N
XLogP4.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide?
The IUPAC name of N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide (CID 144522215) is N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide.
What is the SMILES notation for N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide?
The canonical SMILES for N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide is CCC1CC2CC(CC(C)(O)C2)C1NC(=O)C(C)(C)N(C)Sc1ccccc1C.
What is the InChIKey of N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide?
The InChIKey is OLRBDRLKTAUSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2S/c1-7-18-12-17-13-19(15-24(5,28)14-17)21(18)25-22(27)23(3,4)26(6)29-20-11-9-8-10-16(20)2/h8-11,17-19,21,28H,7,12-15H2,1-6H3,(H,25,27).
What are the key properties of N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide?
N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide has a molecular weight of 418.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-7-hydroxy-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanamide is sourced from PubChem (CID 144522215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).