3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide

C14H13ClFN3O5S2 — CID 121155106

IUPAC3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C14H13ClFN3O5S2/c15-10-3-9(1-2-11(10)16)26(23,24)17-4-12(20)18-5-8(6-18)19-13(21)7-25-14(19)22/h1-3,8,17H,4-7H2
InChIKeyCFLCZDAPAZJGCV-UHFFFAOYSA-N
MW421.86 g/mol
LogP0.66
Rot. Bonds5

About 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide

3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide (PubChem CID 121155106) has the molecular formula C14H13ClFN3O5S2 and a molecular weight of 421.86 g/mol. Its IUPAC name is 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
PubChem CID121155106
Molecular FormulaC14H13ClFN3O5S2
Molecular Weight421.86 g/mol
Exact Mass421.00
IUPAC Name3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C14H13ClFN3O5S2/c15-10-3-9(1-2-11(10)16)26(23,24)17-4-12(20)18-5-8(6-18)19-13(21)7-25-14(19)22/h1-3,8,17H,4-7H2
InChIKeyCFLCZDAPAZJGCV-UHFFFAOYSA-N
XLogP0.66
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 50.66
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

3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 852354
3-(2-chloro-4-fluorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 47027469
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
CID 4788862
3-chloro-N-(2-(3-((4-fluorophenyl)sulfonyl)azetidin-1-yl)-2-oxoethyl)benzenesulfonamide
CID 71809221
2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium
CID 7999730
(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
CID 7999731
2-[[(2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium
CID 7999733
(2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
CID 7999734
2-[(3-chloro-4-fluorophenyl)sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8321792
2-[(3-chloro-4-fluorophenyl)sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8321796
2-[(4-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8321816
2-[(4-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8321821

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide (CID 121155106) is 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide is O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CC(N2C(=O)CSC2=O)C1.
What is the InChIKey of 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The InChIKey is CFLCZDAPAZJGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O5S2/c15-10-3-9(1-2-11(10)16)26(23,24)17-4-12(20)18-5-8(6-18)19-13(21)7-25-14(19)22/h1-3,8,17H,4-7H2.
What are the key properties of 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide has a molecular weight of 421.86 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 121155106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).