(3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine

C16H20ClF2NO4S — CID 126812285

IUPAC(3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine
SMILESO=S(=O)(c1cc(Cl)ccc1OCCC1CC1)N1CC[C@H](OC(F)F)C1
InChIInChI=1S/C16H20ClF2NO4S/c17-12-3-4-14(23-8-6-11-1-2-11)15(9-12)25(21,22)20-7-5-13(10-20)24-16(18)19/h3-4,9,11,13,16H,1-2,5-8,10H2/t13-/m0/s1
InChIKeyZIGGAUGAHBWJDG-ZDUSSCGKSA-N
MW395.86 g/mol
LogP3.52
Rot. Bonds8

About (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine

(3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine (PubChem CID 126812285) has the molecular formula C16H20ClF2NO4S and a molecular weight of 395.86 g/mol. Its IUPAC name is (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine.

Molecular Properties

Compound Name(3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine
PubChem CID126812285
Molecular FormulaC16H20ClF2NO4S
Molecular Weight395.86 g/mol
Exact Mass395.08
IUPAC Name(3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine
SMILESO=S(=O)(c1cc(Cl)ccc1OCCC1CC1)N1CC[C@H](OC(F)F)C1
InChIInChI=1S/C16H20ClF2NO4S/c17-12-3-4-14(23-8-6-11-1-2-11)15(9-12)25(21,22)20-7-5-13(10-20)24-16(18)19/h3-4,9,11,13,16H,1-2,5-8,10H2/t13-/m0/s1
InChIKeyZIGGAUGAHBWJDG-ZDUSSCGKSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine?
The IUPAC name of (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine (CID 126812285) is (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine.
What is the SMILES notation for (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine?
The canonical SMILES for (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine is O=S(=O)(c1cc(Cl)ccc1OCCC1CC1)N1CC[C@H](OC(F)F)C1.
What is the InChIKey of (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine?
The InChIKey is ZIGGAUGAHBWJDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClF2NO4S/c17-12-3-4-14(23-8-6-11-1-2-11)15(9-12)25(21,22)20-7-5-13(10-20)24-16(18)19/h3-4,9,11,13,16H,1-2,5-8,10H2/t13-/m0/s1.
What are the key properties of (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine?
(3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine has a molecular weight of 395.86 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-chloro-2-(2-cyclopropylethoxy)phenyl]sulfonyl-3-(difluoromethoxy)pyrrolidine is sourced from PubChem (CID 126812285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).