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

C19H21FN2O5S2 — CID 21005105

IUPACN-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(N2C(=O)C(C)CS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S2/c1-13-11-17(22-19(23)14(2)12-28(22,24)25)7-8-18(13)29(26,27)21-10-9-15-3-5-16(20)6-4-15/h3-8,11,14,21H,9-10,12H2,1-2H3
InChIKeyIUFXGJKJHZMKLV-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.97
Rot. Bonds6

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

N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 21005105) has the molecular formula C19H21FN2O5S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID21005105
Molecular FormulaC19H21FN2O5S2
Molecular Weight440.52 g/mol
Exact Mass440.09
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(N2C(=O)C(C)CS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S2/c1-13-11-17(22-19(23)14(2)12-28(22,24)25)7-8-18(13)29(26,27)21-10-9-15-3-5-16(20)6-4-15/h3-8,11,14,21H,9-10,12H2,1-2H3
InChIKeyIUFXGJKJHZMKLV-UHFFFAOYSA-N
XLogP1.97
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 21005286
N-[2-(4-chlorophenyl)ethyl]-2-ethoxy-5-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005803
N-[2-(4-chlorophenyl)ethyl]-2-methoxy-5-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005442
N-(3-fluorophenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005195
N-methoxy-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110421080
N-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995949
N-[2-(4-fluorophenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42349725
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005233
N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004681
N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005199
N-[2-(2-fluorophenyl)ethyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide
CID 42271929
2-ethoxy-N-[(4-methylphenyl)methyl]-5-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005780

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 21005105) is N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is Cc1cc(N2C(=O)C(C)CS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is IUFXGJKJHZMKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S2/c1-13-11-17(22-19(23)14(2)12-28(22,24)25)7-8-18(13)29(26,27)21-10-9-15-3-5-16(20)6-4-15/h3-8,11,14,21H,9-10,12H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 440.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 21005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).