3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

C21H26ClFN2O4S — CID 134149564

IUPAC3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)Oc1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C21H26ClFN2O4S/c1-15(2)29-19-8-4-3-7-18(19)28-13-12-25-11-10-16(14-25)24-30(26,27)20-9-5-6-17(22)21(20)23/h3-9,15-16,24H,10-14H2,1-2H3/t16-/m1/s1
InChIKeyBMLCZHZOUFWRGB-MRXNPFEDSA-N
MW456.97 g/mol
LogP3.70
Rot. Bonds9

About 3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 134149564) has the molecular formula C21H26ClFN2O4S and a molecular weight of 456.97 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID134149564
Molecular FormulaC21H26ClFN2O4S
Molecular Weight456.97 g/mol
Exact Mass456.13
IUPAC Name3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)Oc1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C21H26ClFN2O4S/c1-15(2)29-19-8-4-3-7-18(19)28-13-12-25-11-10-16(14-25)24-30(26,27)20-9-5-6-17(22)21(20)23/h3-9,15-16,24H,10-14H2,1-2H3/t16-/m1/s1
InChIKeyBMLCZHZOUFWRGB-MRXNPFEDSA-N
XLogP3.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.70
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-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 134149564) is 3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is CC(C)Oc1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2F)C1.
What is the InChIKey of 3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is BMLCZHZOUFWRGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26ClFN2O4S/c1-15(2)29-19-8-4-3-7-18(19)28-13-12-25-11-10-16(14-25)24-30(26,27)20-9-5-6-17(22)21(20)23/h3-9,15-16,24H,10-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 456.97 g/mol, XLogP of 3.70, 9 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-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 134149564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).