4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide

C24H28F3NO4S — CID 86703602

IUPAC4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H28F3NO4S/c25-20-7-21(32-12-23-8-13-3-14(9-23)5-15(4-13)10-23)17(19-11-24(19,26)27)6-18(20)22(29)28-33(30,31)16-1-2-16/h6-7,13-16,19H,1-5,8-12H2,(H,28,29)
InChIKeyFNYNRUPHGXVXGT-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.77
Rot. Bonds7

About 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide

4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide (PubChem CID 86703602) has the molecular formula C24H28F3NO4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide
PubChem CID86703602
Molecular FormulaC24H28F3NO4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H28F3NO4S/c25-20-7-21(32-12-23-8-13-3-14(9-23)5-15(4-13)10-23)17(19-11-24(19,26)27)6-18(20)22(29)28-33(30,31)16-1-2-16/h6-7,13-16,19H,1-5,8-12H2,(H,28,29)
InChIKeyFNYNRUPHGXVXGT-UHFFFAOYSA-N
XLogP4.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide (CID 86703602) is 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide?
The InChIKey is FNYNRUPHGXVXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO4S/c25-20-7-21(32-12-23-8-13-3-14(9-23)5-15(4-13)10-23)17(19-11-24(19,26)27)6-18(20)22(29)28-33(30,31)16-1-2-16/h6-7,13-16,19H,1-5,8-12H2,(H,28,29).
What are the key properties of 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide?
4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide has a molecular weight of 483.55 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide is sourced from PubChem (CID 86703602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).