tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate

C25H35ClFN3O7S — CID 167488674

IUPACtert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CN(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)C2)C1
InChIInChI=1S/C25H35ClFN3O7S/c1-25(2,3)37-24(32)29-9-8-17(12-29)36-18-13-30(14-18)38(33,34)28-23(31)19-10-20(26)22(11-21(19)27)35-15-16-6-4-5-7-16/h10-11,16-18H,4-9,12-15H2,1-3H3,(H,28,31)
InChIKeyWQXLYQVGVWHAFC-UHFFFAOYSA-N
MW576.09 g/mol
LogP3.73
Rot. Bonds8

About tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate (PubChem CID 167488674) has the molecular formula C25H35ClFN3O7S and a molecular weight of 576.09 g/mol. Its IUPAC name is tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
PubChem CID167488674
Molecular FormulaC25H35ClFN3O7S
Molecular Weight576.09 g/mol
Exact Mass575.19
IUPAC Nametert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CN(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)C2)C1
InChIInChI=1S/C25H35ClFN3O7S/c1-25(2,3)37-24(32)29-9-8-17(12-29)36-18-13-30(14-18)38(33,34)28-23(31)19-10-20(26)22(11-21(19)27)35-15-16-6-4-5-7-16/h10-11,16-18H,4-9,12-15H2,1-3H3,(H,28,31)
InChIKeyWQXLYQVGVWHAFC-UHFFFAOYSA-N
XLogP3.73
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.09
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

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-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
CID 167488867
N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 171761882
tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 167488530
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-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 175859046
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-(1,3-oxazinan-3-ylsulfonyl)benzamide
CID 175616364
4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
5-cyclopropyl-4-(cyclopropylmethoxy)-2-fluoro-N-[4-(1-methylazetidin-3-yl)oxypiperidin-1-yl]sulfonylbenzamide
CID 167488808
tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate
CID 167488585
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-piperidin-4-ylsulfonylbenzamide
CID 167488669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate (CID 167488674) is tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CN(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)C2)C1.
What is the InChIKey of tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is WQXLYQVGVWHAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClFN3O7S/c1-25(2,3)37-24(32)29-9-8-17(12-29)36-18-13-30(14-18)38(33,34)28-23(31)19-10-20(26)22(11-21(19)27)35-15-16-6-4-5-7-16/h10-11,16-18H,4-9,12-15H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 576.09 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 167488674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).