4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide

C20H23N3O5S2 — CID 42227729

IUPAC4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
SMILESC[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CCCC4)cc3)cc2)C1=O
InChIInChI=1S/C20H23N3O5S2/c1-15-14-29(25,26)23(20(15)24)18-8-10-19(11-9-18)30(27,28)21-16-4-6-17(7-5-16)22-12-2-3-13-22/h4-11,15,21H,2-3,12-14H2,1H3/t15-/m0/s1
InChIKeyLFOKSJAFCIFEMQ-HNNXBMFYSA-N
MW449.55 g/mol
LogP2.40
Rot. Bonds5

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

4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide (PubChem CID 42227729) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
PubChem CID42227729
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Name4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
SMILESC[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CCCC4)cc3)cc2)C1=O
InChIInChI=1S/C20H23N3O5S2/c1-15-14-29(25,26)23(20(15)24)18-8-10-19(11-9-18)30(27,28)21-16-4-6-17(7-5-16)22-12-2-3-13-22/h4-11,15,21H,2-3,12-14H2,1H3/t15-/m0/s1
InChIKeyLFOKSJAFCIFEMQ-HNNXBMFYSA-N
XLogP2.40
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide (CID 42227729) is 4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide is C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CCCC4)cc3)cc2)C1=O.
What is the InChIKey of 4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
The InChIKey is LFOKSJAFCIFEMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-15-14-29(25,26)23(20(15)24)18-8-10-19(11-9-18)30(27,28)21-16-4-6-17(7-5-16)22-12-2-3-13-22/h4-11,15,21H,2-3,12-14H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 42227729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).