N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide

C26H41NO4S — CID 59349917

IUPACN,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
SMILESCC(C)(SOOO)C(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H41NO4S/c1-24(2,32-31-30-29)23(28)27(15-25-9-17-3-18(10-25)5-19(4-17)11-25)16-26-12-20-6-21(13-26)8-22(7-20)14-26/h17-22,29H,3-16H2,1-2H3
InChIKeyVZGTYQKKFXWWNI-UHFFFAOYSA-N
MW463.68 g/mol
LogP6.10
Rot. Bonds8

About N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide

N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide (PubChem CID 59349917) has the molecular formula C26H41NO4S and a molecular weight of 463.68 g/mol. Its IUPAC name is N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide.

Molecular Properties

Compound NameN,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
PubChem CID59349917
Molecular FormulaC26H41NO4S
Molecular Weight463.68 g/mol
Exact Mass463.28
IUPAC NameN,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
SMILESCC(C)(SOOO)C(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H41NO4S/c1-24(2,32-31-30-29)23(28)27(15-25-9-17-3-18(10-25)5-19(4-17)11-25)16-26-12-20-6-21(13-26)8-22(7-20)14-26/h17-22,29H,3-16H2,1-2H3
InChIKeyVZGTYQKKFXWWNI-UHFFFAOYSA-N
XLogP6.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.68
LogP ≤ 56.10
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,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide?
The IUPAC name of N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide (CID 59349917) is N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide.
What is the SMILES notation for N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide?
The canonical SMILES for N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide is CC(C)(SOOO)C(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide?
The InChIKey is VZGTYQKKFXWWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO4S/c1-24(2,32-31-30-29)23(28)27(15-25-9-17-3-18(10-25)5-19(4-17)11-25)16-26-12-20-6-21(13-26)8-22(7-20)14-26/h17-22,29H,3-16H2,1-2H3.
What are the key properties of N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide?
N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide has a molecular weight of 463.68 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide is sourced from PubChem (CID 59349917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).