4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide

C20H23FN2O5S2 — CID 21005286

IUPAC4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S2/c1-14-12-17(23-19(24)20(2,3)13-29(23,25)26)8-9-18(14)30(27,28)22-11-10-15-4-6-16(21)7-5-15/h4-9,12,22H,10-11,13H2,1-3H3
InChIKeyVOFUSJFCWAAMBW-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.36
Rot. Bonds6

About 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide

4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 21005286) has the molecular formula C20H23FN2O5S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
PubChem CID21005286
Molecular FormulaC20H23FN2O5S2
Molecular Weight454.55 g/mol
Exact Mass454.10
IUPAC Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S2/c1-14-12-17(23-19(24)20(2,3)13-29(23,25)26)8-9-18(14)30(27,28)22-11-10-15-4-6-16(21)7-5-15/h4-9,12,22H,10-11,13H2,1-3H3
InChIKeyVOFUSJFCWAAMBW-UHFFFAOYSA-N
XLogP2.36
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005105
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 21005304
N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005281
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 21005552
N-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995949
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 21005316
N-(2,4-dimethylphenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005321
N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004681
N-(2,5-dichlorophenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005390
ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate
CID 21005380
N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995937
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 21005568

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide (CID 21005286) is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide is Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is VOFUSJFCWAAMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S2/c1-14-12-17(23-19(24)20(2,3)13-29(23,25)26)8-9-18(14)30(27,28)22-11-10-15-4-6-16(21)7-5-15/h4-9,12,22H,10-11,13H2,1-3H3.
What are the key properties of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide?
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 454.55 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 21005286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).