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

C19H21ClF3NO4S — CID 86702863

IUPAC5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(C2)C(F)(F)C(C4)C3)cc1F
InChIInChI=1S/C19H21ClF3NO4S/c1-29(26,27)24-17(25)13-4-14(20)16(5-15(13)21)28-9-18-6-10-2-11(7-18)19(22,23)12(3-10)8-18/h4-5,10-12H,2-3,6-9H2,1H3,(H,24,25)
InChIKeyQZJPBYOXZWCBAN-UHFFFAOYSA-N
MW451.89 g/mol
LogP4.01
Rot. Bonds5

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

5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 86702863) has the molecular formula C19H21ClF3NO4S and a molecular weight of 451.89 g/mol. Its IUPAC name is 5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID86702863
Molecular FormulaC19H21ClF3NO4S
Molecular Weight451.89 g/mol
Exact Mass451.08
IUPAC Name5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(C2)C(F)(F)C(C4)C3)cc1F
InChIInChI=1S/C19H21ClF3NO4S/c1-29(26,27)24-17(25)13-4-14(20)16(5-15(13)21)28-9-18-6-10-2-11(7-18)19(22,23)12(3-10)8-18/h4-5,10-12H,2-3,6-9H2,1H3,(H,24,25)
InChIKeyQZJPBYOXZWCBAN-UHFFFAOYSA-N
XLogP4.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 86702863) is 5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(C2)C(F)(F)C(C4)C3)cc1F.
What is the InChIKey of 5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is QZJPBYOXZWCBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO4S/c1-29(26,27)24-17(25)13-4-14(20)16(5-15(13)21)28-9-18-6-10-2-11(7-18)19(22,23)12(3-10)8-18/h4-5,10-12H,2-3,6-9H2,1H3,(H,24,25).
What are the key properties of 5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide?
5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 451.89 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 86702863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).