4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C16H18N4O4S2 — CID 58561337

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C16H18N4O4S2/c1-10-15(11(2)19(3)17-10)18-26(23,24)13-6-4-12(5-7-13)8-20-14(21)9-25-16(20)22/h4-7,18H,8-9H2,1-3H3
InChIKeyTUSMOJWMXALKMY-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.03
Rot. Bonds5

About 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561337) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561337
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C16H18N4O4S2/c1-10-15(11(2)19(3)17-10)18-26(23,24)13-6-4-12(5-7-13)8-20-14(21)9-25-16(20)22/h4-7,18H,8-9H2,1-3H3
InChIKeyTUSMOJWMXALKMY-UHFFFAOYSA-N
XLogP2.03
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561337) is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is TUSMOJWMXALKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-10-15(11(2)19(3)17-10)18-26(23,24)13-6-4-12(5-7-13)8-20-14(21)9-25-16(20)22/h4-7,18H,8-9H2,1-3H3.
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 394.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).