5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide

C27H29Cl2FN2O4S — CID 118359733

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2C3CCC2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F
InChIInChI=1S/C27H29Cl2FN2O4S/c28-17-8-18(29)10-21(9-17)36-22-11-19-3-4-20(12-22)32(19)14-16-7-26(30)25(13-24(16)15-1-2-15)27(33)31-37(34,35)23-5-6-23/h7-10,13,15,19-20,22-23H,1-6,11-12,14H2,(H,31,33)
InChIKeyFCGCWVRBOOKMTK-UHFFFAOYSA-N
MW567.51 g/mol
LogP5.81
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide (PubChem CID 118359733) has the molecular formula C27H29Cl2FN2O4S and a molecular weight of 567.51 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
PubChem CID118359733
Molecular FormulaC27H29Cl2FN2O4S
Molecular Weight567.51 g/mol
Exact Mass566.12
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2C3CCC2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F
InChIInChI=1S/C27H29Cl2FN2O4S/c28-17-8-18(29)10-21(9-17)36-22-11-19-3-4-20(12-22)32(19)14-16-7-26(30)25(13-24(16)15-1-2-15)27(33)31-37(34,35)23-5-6-23/h7-10,13,15,19-20,22-23H,1-6,11-12,14H2,(H,31,33)
InChIKeyFCGCWVRBOOKMTK-UHFFFAOYSA-N
XLogP5.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118353624
[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450884
4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 162329191
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 118110586
4-[[4-[(5-bromo-3-chloro-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118120201
(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653686
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2-fluorobenzamide
CID 137432454
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
bis(4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide);4-[[1-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide;4-[[(1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;bis(5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)azetidin-1-yl]methyl]-2-fluorobenzamide);bis(5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide);methanesulfinate
CID 157100329

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide (CID 118359733) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2C3CCC2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide?
The InChIKey is FCGCWVRBOOKMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN2O4S/c28-17-8-18(29)10-21(9-17)36-22-11-19-3-4-20(12-22)32(19)14-16-7-26(30)25(13-24(16)15-1-2-15)27(33)31-37(34,35)23-5-6-23/h7-10,13,15,19-20,22-23H,1-6,11-12,14H2,(H,31,33).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide has a molecular weight of 567.51 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118359733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).