4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide

C18H21ClFNO4S — CID 72545670

IUPAC4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OC2C3CC4CC(C3)CC2C4)cc1F
InChIInChI=1S/C18H21ClFNO4S/c1-26(23,24)21-18(22)13-7-14(19)16(8-15(13)20)25-17-11-3-9-2-10(5-11)6-12(17)4-9/h7-12,17H,2-6H2,1H3,(H,21,22)
InChIKeyBTESATZYWGIMGQ-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.37
Rot. Bonds4

About 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide

4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 72545670) has the molecular formula C18H21ClFNO4S and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
PubChem CID72545670
Molecular FormulaC18H21ClFNO4S
Molecular Weight401.89 g/mol
Exact Mass401.09
IUPAC Name4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OC2C3CC4CC(C3)CC2C4)cc1F
InChIInChI=1S/C18H21ClFNO4S/c1-26(23,24)21-18(22)13-7-14(19)16(8-15(13)20)25-17-11-3-9-2-10(5-11)6-12(17)4-9/h7-12,17H,2-6H2,1H3,(H,21,22)
InChIKeyBTESATZYWGIMGQ-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(adamantan-1-ylmethoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)-benzamide
CID 72193615
4-((1-benzhydrylazetidin-3-yl)methoxy)-5-chloro-2-fluoro-N-(methylsulfonyl)benzamide
CID 86703776
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
4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 90016420
4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 90016504
5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide
CID 90017117
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327

Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide (CID 72545670) is 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(OC2C3CC4CC(C3)CC2C4)cc1F.
What is the InChIKey of 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is BTESATZYWGIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO4S/c1-26(23,24)21-18(22)13-7-14(19)16(8-15(13)20)25-17-11-3-9-2-10(5-11)6-12(17)4-9/h7-12,17H,2-6H2,1H3,(H,21,22).
What are the key properties of 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 401.89 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantyloxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 72545670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).