5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide

C19H22ClF2NO4S — CID 90017117

IUPAC5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(F)(C4)C2)C3)cc1F
InChIInChI=1S/C19H22ClF2NO4S/c1-28(25,26)23-17(24)13-3-14(20)16(4-15(13)21)27-10-18-5-11-2-12(6-18)8-19(22,7-11)9-18/h3-4,11-12H,2,5-10H2,1H3,(H,23,24)
InChIKeyVCBWMBWFXSHHTE-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.86
Rot. Bonds5

About 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide

5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide (PubChem CID 90017117) has the molecular formula C19H22ClF2NO4S and a molecular weight of 433.90 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide
PubChem CID90017117
Molecular FormulaC19H22ClF2NO4S
Molecular Weight433.90 g/mol
Exact Mass433.09
IUPAC Name5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(F)(C4)C2)C3)cc1F
InChIInChI=1S/C19H22ClF2NO4S/c1-28(25,26)23-17(24)13-3-14(20)16(4-15(13)21)27-10-18-5-11-2-12(6-18)8-19(22,7-11)9-18/h3-4,11-12H,2,5-10H2,1H3,(H,23,24)
InChIKeyVCBWMBWFXSHHTE-UHFFFAOYSA-N
XLogP3.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide (CID 90017117) is 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(F)(C4)C2)C3)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide?
The InChIKey is VCBWMBWFXSHHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2NO4S/c1-28(25,26)23-17(24)13-3-14(20)16(4-15(13)21)27-10-18-5-11-2-12(6-18)8-19(22,7-11)9-18/h3-4,11-12H,2,5-10H2,1H3,(H,23,24).
What are the key properties of 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide?
5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide has a molecular weight of 433.90 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide is sourced from PubChem (CID 90017117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).