4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide

C25H34FNO5S — CID 90016186

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide
SMILESCOCCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H34FNO5S/c1-31-5-2-6-33(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)
InChIKeyZCXNWEIFOKEDGW-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.39
Rot. Bonds10

About 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide

4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide (PubChem CID 90016186) has the molecular formula C25H34FNO5S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide
PubChem CID90016186
Molecular FormulaC25H34FNO5S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide
SMILESCOCCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H34FNO5S/c1-31-5-2-6-33(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)
InChIKeyZCXNWEIFOKEDGW-UHFFFAOYSA-N
XLogP4.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 91809347
CID 91809347
CID 72193615
CID 72193615
CID 72546154
CID 72546154
CID 86702862
CID 86702862
CID 86703482
CID 86703482
CID 90026208
CID 90026208
CID 72549135
CID 72549135
CID 86702864
CID 86702864
CID 86703474
CID 86703474
CID 86703519
CID 86703519
CID 86703523
CID 86703523
CID 90016242
CID 90016242

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide (CID 90016186) is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide is COCCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide?
The InChIKey is ZCXNWEIFOKEDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO5S/c1-31-5-2-6-33(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-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide has a molecular weight of 479.61 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide is sourced from PubChem (CID 90016186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).