5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide

C21H26F3NO4S — CID 86703474

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide
SMILESCC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(F)(F)CC1
InChIInChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
InChIKeyXUCXIMYTIQZZHZ-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.52
Rot. Bonds7

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide (PubChem CID 86703474) has the molecular formula C21H26F3NO4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide
PubChem CID86703474
Molecular FormulaC21H26F3NO4S
Molecular Weight445.50 g/mol
Exact Mass445.15
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide
SMILESCC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(F)(F)CC1
InChIInChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
InChIKeyXUCXIMYTIQZZHZ-UHFFFAOYSA-N
XLogP4.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.52
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-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-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-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 90016420
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90016480
4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 90016504
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide (CID 86703474) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide is CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(F)(F)CC1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide?
The InChIKey is XUCXIMYTIQZZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide has a molecular weight of 445.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzamide is sourced from PubChem (CID 86703474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).