4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide

C22H26F3NO4S — CID 86703601

IUPAC4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C22H26F3NO4S/c1-31(28,29)26-20(27)16-5-15(17-10-22(17,24)25)19(6-18(16)23)30-11-21-7-12-2-13(8-21)4-14(3-12)9-21/h5-6,12-14,17H,2-4,7-11H2,1H3,(H,26,27)
InChIKeyNRDOWNDKJKHYCI-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.23
Rot. Bonds6

About 4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide

4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 86703601) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
PubChem CID86703601
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C22H26F3NO4S/c1-31(28,29)26-20(27)16-5-15(17-10-22(17,24)25)19(6-18(16)23)30-11-21-7-12-2-13(8-21)4-14(3-12)9-21/h5-6,12-14,17H,2-4,7-11H2,1H3,(H,26,27)
InChIKeyNRDOWNDKJKHYCI-UHFFFAOYSA-N
XLogP4.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.23
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-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide (CID 86703601) is 4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is NRDOWNDKJKHYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO4S/c1-31(28,29)26-20(27)16-5-15(17-10-22(17,24)25)19(6-18(16)23)30-11-21-7-12-2-13(8-21)4-14(3-12)9-21/h5-6,12-14,17H,2-4,7-11H2,1H3,(H,26,27).
What are the key properties of 4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide?
4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 457.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 86703601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).