2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C22H27N3O5S2 — CID 20995617

IUPAC2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-16-9-12-24(13-10-16)19-5-3-18(4-6-19)23-32(29,30)21-8-7-20(15-17(21)2)25-22(26)11-14-31(25,27)28/h3-8,15-16,23H,9-14H2,1-2H3
InChIKeyPPMRDJMHRAQCFJ-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.10
Rot. Bonds5

About 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 20995617) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID20995617
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-16-9-12-24(13-10-16)19-5-3-18(4-6-19)23-32(29,30)21-8-7-20(15-17(21)2)25-22(26)11-14-31(25,27)28/h3-8,15-16,23H,9-14H2,1-2H3
InChIKeyPPMRDJMHRAQCFJ-UHFFFAOYSA-N
XLogP3.10
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.10
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-[[2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 20996020
N-(2-fluorophenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694548
N-(5-chloro-2-methylphenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694341
N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694532
2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonyl chloride
CID 16641363
N-(2-hydroxy-2-methylpropyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306768
N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996033
N-(2-ethoxyphenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694559
2-ethoxy-N-(4-fluorophenyl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005695
2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995574
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzenesulfonamide
CID 18197748
N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695218

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 20995617) is 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is PPMRDJMHRAQCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-16-9-12-24(13-10-16)19-5-3-18(4-6-19)23-32(29,30)21-8-7-20(15-17(21)2)25-22(26)11-14-31(25,27)28/h3-8,15-16,23H,9-14H2,1-2H3.
What are the key properties of 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 477.61 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 20995617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).