4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide

C25H34FNO5S — CID 90016418

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide
SMILESCCOCCS(=O)(=O)NC(=O)C1=C(C=C(C(=C1)C2CC2)OCC34CC5CC(C3)CC(C5)C4)F
InChIInChI=1S/C25H34FNO5S/c1-2-31-5-6-33(29,30)27-24(28)21-10-20(19-3-4-19)23(11-22(21)26)32-15-25-12-16-7-17(13-25)9-18(8-16)14-25/h10-11,16-19H,2-9,12-15H2,1H3,(H,27,28)
InChIKeyMQYGAPRRYSWNGO-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.90
Rot. Bonds10

About 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide

4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide (PubChem CID 90016418) has the molecular formula C25H34FNO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide
PubChem CID90016418
Molecular FormulaC25H34FNO5S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide
SMILESCCOCCS(=O)(=O)NC(=O)C1=C(C=C(C(=C1)C2CC2)OCC34CC5CC(C3)CC(C5)C4)F
InChIInChI=1S/C25H34FNO5S/c1-2-31-5-6-33(29,30)27-24(28)21-10-20(19-3-4-19)23(11-22(21)26)32-15-25-12-16-7-17(13-25)9-18(8-16)14-25/h10-11,16-19H,2-9,12-15H2,1H3,(H,27,28)
InChIKeyMQYGAPRRYSWNGO-UHFFFAOYSA-N
XLogP4.90
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity782

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide (CID 90016418) is 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide is CCOCCS(=O)(=O)NC(=O)C1=C(C=C(C(=C1)C2CC2)OCC34CC5CC(C3)CC(C5)C4)F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide?
The InChIKey is MQYGAPRRYSWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO5S/c1-2-31-5-6-33(29,30)27-24(28)21-10-20(19-3-4-19)23(11-22(21)26)32-15-25-12-16-7-17(13-25)9-18(8-16)14-25/h10-11,16-19H,2-9,12-15H2,1H3,(H,27,28).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide has a molecular weight of 479.60 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide is sourced from PubChem (CID 90016418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).