4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide

C19H25N3O5S2 — CID 121155111

IUPAC4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC(N3C(=O)CSC3=O)C2)cc1
InChIInChI=1S/C19H25N3O5S2/c1-19(2,3)13-4-6-15(7-5-13)29(26,27)20-9-8-16(23)21-10-14(11-21)22-17(24)12-28-18(22)25/h4-7,14,20H,8-12H2,1-3H3
InChIKeyZQYQUQXOGHBDRF-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.56
Rot. Bonds6

About 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide

4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 121155111) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID121155111
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC Name4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC(N3C(=O)CSC3=O)C2)cc1
InChIInChI=1S/C19H25N3O5S2/c1-19(2,3)13-4-6-15(7-5-13)29(26,27)20-9-8-16(23)21-10-14(11-21)22-17(24)12-28-18(22)25/h4-7,14,20H,8-12H2,1-3H3
InChIKeyZQYQUQXOGHBDRF-UHFFFAOYSA-N
XLogP1.56
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.56
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

4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 124892637
4-tert-butyl-N-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 55588604
3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 121155106
4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119492656
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
4-tert-butyl-N-[3-[3-(morpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55518467
4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
CID 122255307
4-tert-butyl-N-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 121149967
3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155129
3-[1-[2-(4-methoxyphenyl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155037
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 134015012
3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155018

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 121155111) is 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC(N3C(=O)CSC3=O)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is ZQYQUQXOGHBDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-19(2,3)13-4-6-15(7-5-13)29(26,27)20-9-8-16(23)21-10-14(11-21)22-17(24)12-28-18(22)25/h4-7,14,20H,8-12H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 439.56 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 121155111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).