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

C19H23ClFNO5S — CID 91809335

IUPAC5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(O)(C4)C2)C3)cc1F
InChIInChI=1S/C19H23ClFNO5S/c1-28(25,26)22-17(23)13-3-14(20)16(4-15(13)21)27-10-18-5-11-2-12(6-18)8-19(24,7-11)9-18/h3-4,11-12,24H,2,5-10H2,1H3,(H,22,23)
InChIKeyUHUZZNIIDVTJII-UHFFFAOYSA-N
MW431.91 g/mol
LogP2.88
Rot. Bonds5

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

5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide (PubChem CID 91809335) has the molecular formula C19H23ClFNO5S and a molecular weight of 431.91 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide
PubChem CID91809335
Molecular FormulaC19H23ClFNO5S
Molecular Weight431.91 g/mol
Exact Mass431.10
IUPAC Name5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(O)(C4)C2)C3)cc1F
InChIInChI=1S/C19H23ClFNO5S/c1-28(25,26)22-17(23)13-3-14(20)16(4-15(13)21)27-10-18-5-11-2-12(6-18)8-19(24,7-11)9-18/h3-4,11-12,24H,2,5-10H2,1H3,(H,22,23)
InChIKeyUHUZZNIIDVTJII-UHFFFAOYSA-N
XLogP2.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(adamantan-1-ylmethoxy)-5-chloro-2-fluoro-N-(methylsulfonyl)benzamide
CID 72545669
4-(adamantan-1-ylmethoxy)-3-chloro-N-(methylsulfonyl)benzamide
CID 86702832
5-chloro-4-((4,4-difluoroadamantan-1-yl)methoxy)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86702863
5-chloro-4-(cyclohexylmethoxy)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86703483
5-Chloro-2-fluoro-N-(methylsulfonyl)-4-((3,5,7-trifluoroadamantan-1-yl)methoxy)benzamide
CID 86703576
4-(1-adamantylmethoxy)-2,5-dichloro-N-methylsulfonylbenzamide
CID 90015936
5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide
CID 90017117
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 91809330
5-chloro-4-(2-cyclohexylethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 91809338
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 91809353
5-chloro-4-cyclohexyloxy-2-fluoro-N-methylsulfonylbenzamide
CID 91809365

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide (CID 91809335) is 5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(O)(C4)C2)C3)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide?
The InChIKey is UHUZZNIIDVTJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFNO5S/c1-28(25,26)22-17(23)13-3-14(20)16(4-15(13)21)27-10-18-5-11-2-12(6-18)8-19(24,7-11)9-18/h3-4,11-12,24H,2,5-10H2,1H3,(H,22,23).
What are the key properties of 5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide?
5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide has a molecular weight of 431.91 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(3-hydroxy-1-adamantyl)methoxy]-N-methylsulfonylbenzamide is sourced from PubChem (CID 91809335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).