4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide

C23H30FNO4S — CID 90016060

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
SMILESCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C23H30FNO4S/c1-2-30(27,28)25-22(26)19-8-18(17-3-4-17)21(9-20(19)24)29-13-23-10-14-5-15(11-23)7-16(6-14)12-23/h8-9,14-17H,2-7,10-13H2,1H3,(H,25,26)
InChIKeyBQZLLEQGTIRZCM-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.38
Rot. Bonds7

About 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide

4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide (PubChem CID 90016060) has the molecular formula C23H30FNO4S and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
PubChem CID90016060
Molecular FormulaC23H30FNO4S
Molecular Weight435.56 g/mol
Exact Mass435.19
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
SMILESCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C23H30FNO4S/c1-2-30(27,28)25-22(26)19-8-18(17-3-4-17)21(9-20(19)24)29-13-23-10-14-5-15(11-23)7-16(6-14)12-23/h8-9,14-17H,2-7,10-13H2,1H3,(H,25,26)
InChIKeyBQZLLEQGTIRZCM-UHFFFAOYSA-N
XLogP4.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Gdc-0276
CID 91809347
4-(adamantan-1-ylmethoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)-benzamide
CID 72193615
4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 72546154
5-cyclopropyl-4-((4,4-difluoroadamantan-1-yl)methoxy)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86702862
4-(cyclohexylmethoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide
CID 86703482
NaV1.7 inhibitor-1
CID 90026208
5-cyclopropyl-4-((4,4-difluorocyclohexyl)methoxy)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86702864
5-cyclopropyl-N-(cyclopropylsulfonyl)-4-((4,4-difluoro-1-methylcyclohexyl)-methoxy)-2-fluorobenzamide
CID 86703474
5-cyclopropyl-4-((4,4-difluorocyclohexyl)-methoxy)-2-fluoro-N-((2-methoxyethyl)sulfonyl)benzamide
CID 86703519
5-cyclopropyl-N-(cyclopropylsulfonyl)-4-((4,4-difluorocyclohexyl)-methoxy)-2-fluorobenzamide
CID 86703523
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 90016242
4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 90016420

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide (CID 90016060) is 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide is CCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide?
The InChIKey is BQZLLEQGTIRZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO4S/c1-2-30(27,28)25-22(26)19-8-18(17-3-4-17)21(9-20(19)24)29-13-23-10-14-5-15(11-23)7-16(6-14)12-23/h8-9,14-17H,2-7,10-13H2,1H3,(H,25,26).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide has a molecular weight of 435.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 90016060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).