tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate

C23H31ClFN3O6S — CID 167488530

IUPACtert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12C[C@H]1CN(S(=O)(=O)NC(=O)c1cc(Cl)c(OCC3CCCC3)cc1F)C2
InChIInChI=1S/C23H31ClFN3O6S/c1-22(2,3)34-21(30)26-23-10-15(23)11-28(13-23)35(31,32)27-20(29)16-8-17(24)19(9-18(16)25)33-12-14-6-4-5-7-14/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,26,30)(H,27,29)/t15-,23-/m0/s1
InChIKeyKRAGWAWFOZEFCN-WNSKOXEYSA-N
MW532.03 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate

tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate (PubChem CID 167488530) has the molecular formula C23H31ClFN3O6S and a molecular weight of 532.03 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
PubChem CID167488530
Molecular FormulaC23H31ClFN3O6S
Molecular Weight532.03 g/mol
Exact Mass531.16
IUPAC Nametert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12C[C@H]1CN(S(=O)(=O)NC(=O)c1cc(Cl)c(OCC3CCCC3)cc1F)C2
InChIInChI=1S/C23H31ClFN3O6S/c1-22(2,3)34-21(30)26-23-10-15(23)11-28(13-23)35(31,32)27-20(29)16-8-17(24)19(9-18(16)25)33-12-14-6-4-5-7-14/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,26,30)(H,27,29)/t15-,23-/m0/s1
InChIKeyKRAGWAWFOZEFCN-WNSKOXEYSA-N
XLogP3.62
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.03
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
CID 167488674
N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 171761882
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
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
CID 167488867
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-(1,3-oxazinan-3-ylsulfonyl)benzamide
CID 175616364
tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate
CID 167488585
tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate
CID 167488605
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 175859046
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-piperidin-4-ylsulfonylbenzamide
CID 167488669
4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
5-chloro-N-(dimethylsulfamoyl)-2-fluoro-4-(spiro[3.5]nonan-7-ylmethoxy)benzamide
CID 86702851
5-chloro-2-fluoro-N-methylsulfonyl-4-(oxan-4-ylmethoxy)benzamide
CID 171343351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate (CID 167488530) is tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate is CC(C)(C)OC(=O)N[C@]12C[C@H]1CN(S(=O)(=O)NC(=O)c1cc(Cl)c(OCC3CCCC3)cc1F)C2.
What is the InChIKey of tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?
The InChIKey is KRAGWAWFOZEFCN-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H31ClFN3O6S/c1-22(2,3)34-21(30)26-23-10-15(23)11-28(13-23)35(31,32)27-20(29)16-8-17(24)19(9-18(16)25)33-12-14-6-4-5-7-14/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,26,30)(H,27,29)/t15-,23-/m0/s1.
What are the key properties of tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?
tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate has a molecular weight of 532.03 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate is sourced from PubChem (CID 167488530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).