5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide

C19H20ClF4NO4S — CID 86703576

IUPAC5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)cc1F
InChIInChI=1S/C19H20ClF4NO4S/c1-30(27,28)25-15(26)11-2-12(20)14(3-13(11)21)29-10-16-4-17(22)7-18(23,5-16)9-19(24,6-16)8-17/h2-3H,4-10H2,1H3,(H,25,26)
InChIKeyCVRHQEDATMPAJU-UHFFFAOYSA-N
MW469.88 g/mol
LogP4.04
Rot. Bonds5

About 5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide

5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide (PubChem CID 86703576) has the molecular formula C19H20ClF4NO4S and a molecular weight of 469.88 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide
PubChem CID86703576
Molecular FormulaC19H20ClF4NO4S
Molecular Weight469.88 g/mol
Exact Mass469.07
IUPAC Name5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)cc1F
InChIInChI=1S/C19H20ClF4NO4S/c1-30(27,28)25-15(26)11-2-12(20)14(3-13(11)21)29-10-16-4-17(22)7-18(23,5-16)9-19(24,6-16)8-17/h2-3H,4-10H2,1H3,(H,25,26)
InChIKeyCVRHQEDATMPAJU-UHFFFAOYSA-N
XLogP4.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 54.04
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-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide (CID 86703576) is 5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide?
The InChIKey is CVRHQEDATMPAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF4NO4S/c1-30(27,28)25-15(26)11-2-12(20)14(3-13(11)21)29-10-16-4-17(22)7-18(23,5-16)9-19(24,6-16)8-17/h2-3H,4-10H2,1H3,(H,25,26).
What are the key properties of 5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide?
5-chloro-2-fluoro-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide has a molecular weight of 469.88 g/mol, XLogP of 4.04, 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-N-methylsulfonyl-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzamide is sourced from PubChem (CID 86703576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).