3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

C19H22ClFN2O4S — CID 134148248

IUPAC3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C19H22ClFN2O4S/c1-26-16-6-2-3-7-17(16)27-12-11-23-10-9-14(13-23)22-28(24,25)18-8-4-5-15(20)19(18)21/h2-8,14,22H,9-13H2,1H3/t14-/m0/s1
InChIKeyHBZFSFAXSBIDRP-AWEZNQCLSA-N
MW428.91 g/mol
LogP2.92
Rot. Bonds8

About 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 134148248) has the molecular formula C19H22ClFN2O4S and a molecular weight of 428.91 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID134148248
Molecular FormulaC19H22ClFN2O4S
Molecular Weight428.91 g/mol
Exact Mass428.10
IUPAC Name3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C19H22ClFN2O4S/c1-26-16-6-2-3-7-17(16)27-12-11-23-10-9-14(13-23)22-28(24,25)18-8-4-5-15(20)19(18)21/h2-8,14,22H,9-13H2,1H3/t14-/m0/s1
InChIKeyHBZFSFAXSBIDRP-AWEZNQCLSA-N
XLogP2.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 134148248) is 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is COc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2F)C1.
What is the InChIKey of 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is HBZFSFAXSBIDRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22ClFN2O4S/c1-26-16-6-2-3-7-17(16)27-12-11-23-10-9-14(13-23)22-28(24,25)18-8-4-5-15(20)19(18)21/h2-8,14,22H,9-13H2,1H3/t14-/m0/s1.
What are the key properties of 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 428.91 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 134148248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).