N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide

C21H29NO4S — CID 59349902

IUPACN-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide
SMILESCC(C)(SOOO)C(=O)N(CC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H29NO4S/c1-20(2,27-26-25-24)19(23)22(18-6-4-3-5-7-18)14-21-11-15-8-16(12-21)10-17(9-15)13-21/h3-7,15-17,24H,8-14H2,1-2H3
InChIKeyRTBIIGDUPTYABC-UHFFFAOYSA-N
MW391.53 g/mol
LogP5.08
Rot. Bonds7

About N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide

N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide (PubChem CID 59349902) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide
PubChem CID59349902
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC NameN-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide
SMILESCC(C)(SOOO)C(=O)N(CC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H29NO4S/c1-20(2,27-26-25-24)19(23)22(18-6-4-3-5-7-18)14-21-11-15-8-16(12-21)10-17(9-15)13-21/h3-7,15-17,24H,8-14H2,1-2H3
InChIKeyRTBIIGDUPTYABC-UHFFFAOYSA-N
XLogP5.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide?
The IUPAC name of N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide (CID 59349902) is N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide is CC(C)(SOOO)C(=O)N(CC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide?
The InChIKey is RTBIIGDUPTYABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-20(2,27-26-25-24)19(23)22(18-6-4-3-5-7-18)14-21-11-15-8-16(12-21)10-17(9-15)13-21/h3-7,15-17,24H,8-14H2,1-2H3.
What are the key properties of N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide?
N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide has a molecular weight of 391.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide is sourced from PubChem (CID 59349902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).