N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide

C19H16FN3O5S2 — CID 121155112

IUPACN-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C19H16FN3O5S2/c20-15-6-1-2-7-16(15)30(27,28)21-13-5-3-4-12(8-13)18(25)22-9-14(10-22)23-17(24)11-29-19(23)26/h1-8,14,21H,9-11H2
InChIKeyZBVWTBLCPXVPRI-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.15
Rot. Bonds5

About N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide

N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 121155112) has the molecular formula C19H16FN3O5S2 and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID121155112
Molecular FormulaC19H16FN3O5S2
Molecular Weight449.49 g/mol
Exact Mass449.05
IUPAC NameN-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C19H16FN3O5S2/c20-15-6-1-2-7-16(15)30(27,28)21-13-5-3-4-12(8-13)18(25)22-9-14(10-22)23-17(24)11-29-19(23)26/h1-8,14,21H,9-11H2
InChIKeyZBVWTBLCPXVPRI-UHFFFAOYSA-N
XLogP2.15
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121154747
3-[1-[3-(4-fluorophenoxy)benzoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 91814780
3-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99991867
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16944272
N-(3-bromophenyl)-2-fluorobenzenesulfonamide
CID 4788445
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
N-[3-[3-(2,4-dioxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 91814970
N-[4-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 121155892
3-fluoro-4-methyl-N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 56544184
N-[3-[4-(2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 121156567
(3S)-1-[3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 9166013
N-[3-(ethylaminomethyl)phenyl]-2-fluorobenzenesulfonamide
CID 43606250

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide (CID 121155112) is N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide is O=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1)N1CC(N2C(=O)CSC2=O)C1.
What is the InChIKey of N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is ZBVWTBLCPXVPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5S2/c20-15-6-1-2-7-16(15)30(27,28)21-13-5-3-4-12(8-13)18(25)22-9-14(10-22)23-17(24)11-29-19(23)26/h1-8,14,21H,9-11H2.
What are the key properties of N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide?
N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 449.49 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-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 121155112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).