N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide

C20H26ClFN2O4S — CID 167488713

IUPACN-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CC[C@H]2CCC[C@@H]21)c1cc(Cl)c(OCC2CCCC2)cc1F
InChIInChI=1S/C20H26ClFN2O4S/c21-16-10-15(17(22)11-19(16)28-12-13-4-1-2-5-13)20(25)23-29(26,27)24-9-8-14-6-3-7-18(14)24/h10-11,13-14,18H,1-9,12H2,(H,23,25)/t14-,18+/m1/s1
InChIKeyHKALFFKKKFSUPX-KDOFPFPSSA-N
MW444.96 g/mol
LogP3.90
Rot. Bonds6

About N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide

N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide (PubChem CID 167488713) has the molecular formula C20H26ClFN2O4S and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
PubChem CID167488713
Molecular FormulaC20H26ClFN2O4S
Molecular Weight444.96 g/mol
Exact Mass444.13
IUPAC NameN-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CC[C@H]2CCC[C@@H]21)c1cc(Cl)c(OCC2CCCC2)cc1F
InChIInChI=1S/C20H26ClFN2O4S/c21-16-10-15(17(22)11-19(16)28-12-13-4-1-2-5-13)20(25)23-29(26,27)24-9-8-14-6-3-7-18(14)24/h10-11,13-14,18H,1-9,12H2,(H,23,25)/t14-,18+/m1/s1
InChIKeyHKALFFKKKFSUPX-KDOFPFPSSA-N
XLogP3.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide with MolForge

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Related Compounds

N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 171761882
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-(1,3-oxazinan-3-ylsulfonyl)benzamide
CID 175616364
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
CID 167488867
tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
CID 167488674
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-piperidin-4-ylsulfonylbenzamide
CID 167488669
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 175859046
tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 167488530
5-chloro-2-fluoro-N-methylsulfonyl-4-(oxan-4-ylmethoxy)benzamide
CID 171343351
5-chloro-N-(dimethylsulfamoyl)-2-fluoro-4-(spiro[3.5]nonan-7-ylmethoxy)benzamide
CID 86702851
5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide
CID 167488521
4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate
CID 167488605

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide?
The IUPAC name of N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide (CID 167488713) is N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide.
What is the SMILES notation for N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide?
The canonical SMILES for N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide is O=C(NS(=O)(=O)N1CC[C@H]2CCC[C@@H]21)c1cc(Cl)c(OCC2CCCC2)cc1F.
What is the InChIKey of N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide?
The InChIKey is HKALFFKKKFSUPX-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H26ClFN2O4S/c21-16-10-15(17(22)11-19(16)28-12-13-4-1-2-5-13)20(25)23-29(26,27)24-9-8-14-6-3-7-18(14)24/h10-11,13-14,18H,1-9,12H2,(H,23,25)/t14-,18+/m1/s1.
What are the key properties of N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide?
N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide has a molecular weight of 444.96 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide is sourced from PubChem (CID 167488713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).