N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide

C23H28ClFN2O4S — CID 91809389

IUPACN-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2C3CC4CC2CC(Cl)(C4)C3)cc1F
InChIInChI=1S/C23H28ClFN2O4S/c24-23-10-13-6-15(11-23)21(16(7-13)12-23)31-20-9-19(25)18(8-17(20)14-2-3-14)22(28)26-32(29,30)27-4-1-5-27/h8-9,13-16,21H,1-7,10-12H2,(H,26,28)
InChIKeyQHMLHLDDXYHXGR-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.95
Rot. Bonds6

About N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide

N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide (PubChem CID 91809389) has the molecular formula C23H28ClFN2O4S and a molecular weight of 483.01 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide
PubChem CID91809389
Molecular FormulaC23H28ClFN2O4S
Molecular Weight483.01 g/mol
Exact Mass482.14
IUPAC NameN-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2C3CC4CC2CC(Cl)(C4)C3)cc1F
InChIInChI=1S/C23H28ClFN2O4S/c24-23-10-13-6-15(11-23)21(16(7-13)12-23)31-20-9-19(25)18(8-17(20)14-2-3-14)22(28)26-32(29,30)27-4-1-5-27/h8-9,13-16,21H,1-7,10-12H2,(H,26,28)
InChIKeyQHMLHLDDXYHXGR-UHFFFAOYSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Gdc-0276
CID 91809347
4-(adamantan-1-ylmethoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)-benzamide
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CID 86702862
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
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4-(adamantan-2-ylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide
CID 86703511
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CID 90015886
N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 118120208
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide
CID 166629148
4-(adamantan-2-ylmethoxy)-5-chloro-N-(N,N-dimethylsulfamoyl)-2-fluorobenzamide
CID 72545920
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide (CID 91809389) is N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2C3CC4CC2CC(Cl)(C4)C3)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide?
The InChIKey is QHMLHLDDXYHXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O4S/c24-23-10-13-6-15(11-23)21(16(7-13)12-23)31-20-9-19(25)18(8-17(20)14-2-3-14)22(28)26-32(29,30)27-4-1-5-27/h8-9,13-16,21H,1-7,10-12H2,(H,26,28).
What are the key properties of N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide has a molecular weight of 483.01 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonyl)-4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 91809389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).