5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide

C22H30FNO4S — CID 130457764

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide
SMILESC=CCC(CC)(CC)COc1cc(F)c(C(=O)NS(=O)(=O)C2CC2)cc1C1CC1
InChIInChI=1S/C22H30FNO4S/c1-4-11-22(5-2,6-3)14-28-20-13-19(23)18(12-17(20)15-7-8-15)21(25)24-29(26,27)16-9-10-16/h4,12-13,15-16H,1,5-11,14H2,2-3H3,(H,24,25)
InChIKeyXIKPHSWMXJQHNF-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.69
Rot. Bonds11

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide (PubChem CID 130457764) has the molecular formula C22H30FNO4S and a molecular weight of 423.55 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide
PubChem CID130457764
Molecular FormulaC22H30FNO4S
Molecular Weight423.55 g/mol
Exact Mass423.19
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide
SMILESC=CCC(CC)(CC)COc1cc(F)c(C(=O)NS(=O)(=O)C2CC2)cc1C1CC1
InChIInChI=1S/C22H30FNO4S/c1-4-11-22(5-2,6-3)14-28-20-13-19(23)18(12-17(20)15-7-8-15)21(25)24-29(26,27)16-9-10-16/h4,12-13,15-16H,1,5-11,14H2,2-3H3,(H,24,25)
InChIKeyXIKPHSWMXJQHNF-UHFFFAOYSA-N
XLogP4.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 130457843
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(2,6-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703750
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide
CID 171344580
1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid
CID 137458320
(4R,5S)-3-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
CID 130192361
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90016208
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methoxy]-2-fluorobenzamide
CID 86703744
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]methoxy]benzamide
CID 118120413
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
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-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118120580
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide
CID 129295994

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide (CID 130457764) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide is C=CCC(CC)(CC)COc1cc(F)c(C(=O)NS(=O)(=O)C2CC2)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide?
The InChIKey is XIKPHSWMXJQHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO4S/c1-4-11-22(5-2,6-3)14-28-20-13-19(23)18(12-17(20)15-7-8-15)21(25)24-29(26,27)16-9-10-16/h4,12-13,15-16H,1,5-11,14H2,2-3H3,(H,24,25).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide has a molecular weight of 423.55 g/mol, XLogP of 4.69, 11 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-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide is sourced from PubChem (CID 130457764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).