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

C21H26ClFN2O4S — CID 134138730

IUPAC5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)Oc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C21H26ClFN2O4S/c1-15(2)29-20-6-4-3-5-19(20)28-12-11-25-10-9-17(14-25)24-30(26,27)21-13-16(22)7-8-18(21)23/h3-8,13,15,17,24H,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyCNZQRLMHJAFNCV-KRWDZBQOSA-N
MW456.97 g/mol
LogP3.70
Rot. Bonds9

About 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 134138730) has the molecular formula C21H26ClFN2O4S and a molecular weight of 456.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID134138730
Molecular FormulaC21H26ClFN2O4S
Molecular Weight456.97 g/mol
Exact Mass456.13
IUPAC Name5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)Oc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C21H26ClFN2O4S/c1-15(2)29-20-6-4-3-5-19(20)28-12-11-25-10-9-17(14-25)24-30(26,27)21-13-16(22)7-8-18(21)23/h3-8,13,15,17,24H,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyCNZQRLMHJAFNCV-KRWDZBQOSA-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

Analyze 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 134138730) is 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is CC(C)Oc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cc(Cl)ccc2F)C1.
What is the InChIKey of 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is CNZQRLMHJAFNCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26ClFN2O4S/c1-15(2)29-20-6-4-3-5-19(20)28-12-11-25-10-9-17(14-25)24-30(26,27)21-13-16(22)7-8-18(21)23/h3-8,13,15,17,24H,9-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
5-chloro-2-fluoro-N-[(3S)-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 5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 134138730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).