N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C21H24FN3O5S2 — CID 42342481

IUPACN-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H24FN3O5S2/c22-17-5-3-16(4-6-17)20(24-12-1-2-13-24)15-23-32(29,30)19-9-7-18(8-10-19)25-21(26)11-14-31(25,27)28/h3-10,20,23H,1-2,11-15H2/t20-/m1/s1
InChIKeyHZIKMUAFRLDABT-HXUWFJFHSA-N
MW481.57 g/mol
LogP2.01
Rot. Bonds7

About N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 42342481) has the molecular formula C21H24FN3O5S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID42342481
Molecular FormulaC21H24FN3O5S2
Molecular Weight481.57 g/mol
Exact Mass481.11
IUPAC NameN-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H24FN3O5S2/c22-17-5-3-16(4-6-17)20(24-12-1-2-13-24)15-23-32(29,30)19-9-7-18(8-10-19)25-21(26)11-14-31(25,27)28/h3-10,20,23H,1-2,11-15H2/t20-/m1/s1
InChIKeyHZIKMUAFRLDABT-HXUWFJFHSA-N
XLogP2.01
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343356
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695234
N-[(2R)-2-pyrrolidin-1-ylpropyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343400
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 7498058
4-fluoro-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 40828975
N-[2-(4-ethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 112503479
4-fluoro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 42912963
N-[(2R)-2-(diethylamino)propyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343407
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631191
N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694532
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide
CID 40863945
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812936

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 42342481) is N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is HZIKMUAFRLDABT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24FN3O5S2/c22-17-5-3-16(4-6-17)20(24-12-1-2-13-24)15-23-32(29,30)19-9-7-18(8-10-19)25-21(26)11-14-31(25,27)28/h3-10,20,23H,1-2,11-15H2/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 481.57 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 42342481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).