4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide

C18H28N2O6S2 — CID 21005304

IUPAC4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCCCOC(C)C
InChIInChI=1S/C18H28N2O6S2/c1-13(2)26-10-6-9-19-28(24,25)16-8-7-15(11-14(16)3)20-17(21)18(4,5)12-27(20,22)23/h7-8,11,13,19H,6,9-10,12H2,1-5H3
InChIKeyWCMLGYAOEHOROM-UHFFFAOYSA-N
MW432.56 g/mol
LogP1.79
Rot. Bonds8

About 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide

4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide (PubChem CID 21005304) has the molecular formula C18H28N2O6S2 and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
PubChem CID21005304
Molecular FormulaC18H28N2O6S2
Molecular Weight432.56 g/mol
Exact Mass432.14
IUPAC Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCCCOC(C)C
InChIInChI=1S/C18H28N2O6S2/c1-13(2)26-10-6-9-19-28(24,25)16-8-7-15(11-14(16)3)20-17(21)18(4,5)12-27(20,22)23/h7-8,11,13,19H,6,9-10,12H2,1-5H3
InChIKeyWCMLGYAOEHOROM-UHFFFAOYSA-N
XLogP1.79
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005281
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 21005568
ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate
CID 21005380
N-(2,4-dimethylphenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005321
N-(2,5-dichlorophenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005390
N-(3-propan-2-yloxypropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694967
5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 33143864
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide
CID 21005386
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 21005552
N-(3,4-dimethylphenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004992
N-[2-(diethylamino)-2-methylpropyl]-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxybenzenesulfonamide
CID 21005619

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide (CID 21005304) is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The canonical SMILES for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide is Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCCCOC(C)C.
What is the InChIKey of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The InChIKey is WCMLGYAOEHOROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6S2/c1-13(2)26-10-6-9-19-28(24,25)16-8-7-15(11-14(16)3)20-17(21)18(4,5)12-27(20,22)23/h7-8,11,13,19H,6,9-10,12H2,1-5H3.
What are the key properties of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide has a molecular weight of 432.56 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide is sourced from PubChem (CID 21005304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).