5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide

C22H28F3NO4S — CID 171344580

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide
SMILESCCC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(F)(F)CC1
InChIInChI=1S/C22H28F3NO4S/c1-2-21(7-9-22(24,25)10-8-21)13-30-19-12-18(23)17(11-16(19)14-3-4-14)20(27)26-31(28,29)15-5-6-15/h11-12,14-15H,2-10,13H2,1H3,(H,26,27)
InChIKeyQOEKQWCMPILXAL-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.91
Rot. Bonds8

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

5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide (PubChem CID 171344580) has the molecular formula C22H28F3NO4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide
PubChem CID171344580
Molecular FormulaC22H28F3NO4S
Molecular Weight459.53 g/mol
Exact Mass459.17
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide
SMILESCCC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(F)(F)CC1
InChIInChI=1S/C22H28F3NO4S/c1-2-21(7-9-22(24,25)10-8-21)13-30-19-12-18(23)17(11-16(19)14-3-4-14)20(27)26-31(28,29)15-5-6-15/h11-12,14-15H,2-10,13H2,1H3,(H,26,27)
InChIKeyQOEKQWCMPILXAL-UHFFFAOYSA-N
XLogP4.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90016208
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide
CID 129295994
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(2,6-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703750
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide
CID 149258229
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methoxy]-2-fluorobenzamide
CID 86703744
5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide
CID 130457764
4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide
CID 86703602
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118120216
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90025410
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]methoxy]benzamide
CID 118120413

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide (CID 171344580) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide is CCC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(F)(F)CC1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide?
The InChIKey is QOEKQWCMPILXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO4S/c1-2-21(7-9-22(24,25)10-8-21)13-30-19-12-18(23)17(11-16(19)14-3-4-14)20(27)26-31(28,29)15-5-6-15/h11-12,14-15H,2-10,13H2,1H3,(H,26,27).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide has a molecular weight of 459.53 g/mol, XLogP of 4.91, 8 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-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide is sourced from PubChem (CID 171344580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).