2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide

C22H31ClN2O4S — CID 87441342

IUPAC2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide
SMILESCON/C(=N\C1C2CC3CC1CC(S(C)(=O)=O)(C3)C2)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O4S/c1-21(2,29-18-7-5-17(23)6-8-18)20(25-28-3)24-19-15-9-14-10-16(19)13-22(11-14,12-15)30(4,26)27/h5-8,14-16,19H,9-13H2,1-4H3,(H,24,25)
InChIKeyYXKKEYDJDNZGCS-UHFFFAOYSA-N
MW455.02 g/mol
LogP4.04
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide

2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide (PubChem CID 87441342) has the molecular formula C22H31ClN2O4S and a molecular weight of 455.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide
PubChem CID87441342
Molecular FormulaC22H31ClN2O4S
Molecular Weight455.02 g/mol
Exact Mass454.17
IUPAC Name2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide
SMILESCON/C(=N\C1C2CC3CC1CC(S(C)(=O)=O)(C3)C2)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O4S/c1-21(2,29-18-7-5-17(23)6-8-18)20(25-28-3)24-19-15-9-14-10-16(19)13-22(11-14,12-15)30(4,26)27/h5-8,14-16,19H,9-13H2,1-4H3,(H,24,25)
InChIKeyYXKKEYDJDNZGCS-UHFFFAOYSA-N
XLogP4.04
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide (CID 87441342) is 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide is CON/C(=N\C1C2CC3CC1CC(S(C)(=O)=O)(C3)C2)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide?
The InChIKey is YXKKEYDJDNZGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4S/c1-21(2,29-18-7-5-17(23)6-8-18)20(25-28-3)24-19-15-9-14-10-16(19)13-22(11-14,12-15)30(4,26)27/h5-8,14-16,19H,9-13H2,1-4H3,(H,24,25).
What are the key properties of 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide?
2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide has a molecular weight of 455.02 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide is sourced from PubChem (CID 87441342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).