N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C19H21N3O5S2 — CID 22694532

IUPACN-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C19H21N3O5S2/c23-19-11-14-28(24,25)22(19)17-7-9-18(10-8-17)29(26,27)20-15-3-5-16(6-4-15)21-12-1-2-13-21/h3-10,20H,1-2,11-14H2
InChIKeyRDWURGBUCHNWHW-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.15
Rot. Bonds5

About N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 22694532) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID22694532
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC NameN-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C19H21N3O5S2/c23-19-11-14-28(24,25)22(19)17-7-9-18(10-8-17)29(26,27)20-15-3-5-16(6-4-15)21-12-1-2-13-21/h3-10,20H,1-2,11-14H2
InChIKeyRDWURGBUCHNWHW-UHFFFAOYSA-N
XLogP2.15
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694496
N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694994
4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 42227729
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694529
N-[(2R)-2-pyrrolidin-1-ylpropyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343400
1,1-dioxo-2-(4-piperidin-1-ylsulfonylphenyl)-1,2-thiazolidin-3-one
CID 22694442
2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995617
N-(2,5-dimethylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694978
N-(4-bromo-2-fluorophenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004652
N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42342481
4-cyano-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3856559
N-[4-(4-oxopiperidin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22220436

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 22694532) is N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is RDWURGBUCHNWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c23-19-11-14-28(24,25)22(19)17-7-9-18(10-8-17)29(26,27)20-15-3-5-16(6-4-15)21-12-1-2-13-21/h3-10,20H,1-2,11-14H2.
What are the key properties of N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 435.53 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 22694532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).