5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide

C20H27ClFN3O5S — CID 167488867

IUPAC5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CC(O[C@@H]2CCNC2)C1)c1cc(Cl)c(OCC2CCCC2)cc1F
InChIInChI=1S/C20H27ClFN3O5S/c21-17-7-16(18(22)8-19(17)29-12-13-3-1-2-4-13)20(26)24-31(27,28)25-10-15(11-25)30-14-5-6-23-9-14/h7-8,13-15,23H,1-6,9-12H2,(H,24,26)/t14-/m1/s1
InChIKeyXEMYHNZBFQHQKU-CQSZACIVSA-N
MW475.97 g/mol
LogP2.09
Rot. Bonds8

About 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide (PubChem CID 167488867) has the molecular formula C20H27ClFN3O5S and a molecular weight of 475.97 g/mol. Its IUPAC name is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
PubChem CID167488867
Molecular FormulaC20H27ClFN3O5S
Molecular Weight475.97 g/mol
Exact Mass475.13
IUPAC Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CC(O[C@@H]2CCNC2)C1)c1cc(Cl)c(OCC2CCCC2)cc1F
InChIInChI=1S/C20H27ClFN3O5S/c21-17-7-16(18(22)8-19(17)29-12-13-3-1-2-4-13)20(26)24-31(27,28)25-10-15(11-25)30-14-5-6-23-9-14/h7-8,13-15,23H,1-6,9-12H2,(H,24,26)/t14-/m1/s1
InChIKeyXEMYHNZBFQHQKU-CQSZACIVSA-N
XLogP2.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide?
The IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide (CID 167488867) is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide is O=C(NS(=O)(=O)N1CC(O[C@@H]2CCNC2)C1)c1cc(Cl)c(OCC2CCCC2)cc1F.
What is the InChIKey of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide?
The InChIKey is XEMYHNZBFQHQKU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27ClFN3O5S/c21-17-7-16(18(22)8-19(17)29-12-13-3-1-2-4-13)20(26)24-31(27,28)25-10-15(11-25)30-14-5-6-23-9-14/h7-8,13-15,23H,1-6,9-12H2,(H,24,26)/t14-/m1/s1.
What are the key properties of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide?
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide has a molecular weight of 475.97 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 167488867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).