4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide

C25H33FN2O4S — CID 90016242

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CCCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H33FN2O4S/c26-22-11-23(32-15-25-12-16-7-17(13-25)9-18(8-16)14-25)20(19-3-4-19)10-21(22)24(29)27-33(30,31)28-5-1-2-6-28/h10-11,16-19H,1-9,12-15H2,(H,27,29)
InChIKeyOZPDALRKJRELDR-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.37
Rot. Bonds7

About 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide

4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 90016242) has the molecular formula C25H33FN2O4S and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID90016242
Molecular FormulaC25H33FN2O4S
Molecular Weight476.61 g/mol
Exact Mass476.21
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CCCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H33FN2O4S/c26-22-11-23(32-15-25-12-16-7-17(13-25)9-18(8-16)14-25)20(19-3-4-19)10-21(22)24(29)27-33(30,31)28-5-1-2-6-28/h10-11,16-19H,1-9,12-15H2,(H,27,29)
InChIKeyOZPDALRKJRELDR-UHFFFAOYSA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide (CID 90016242) is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide is O=C(NS(=O)(=O)N1CCCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OZPDALRKJRELDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4S/c26-22-11-23(32-15-25-12-16-7-17(13-25)9-18(8-16)14-25)20(19-3-4-19)10-21(22)24(29)27-33(30,31)28-5-1-2-6-28/h10-11,16-19H,1-9,12-15H2,(H,27,29).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 476.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 90016242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).