5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide

C19H21FN2O6S2 — CID 21005552

IUPAC5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O6S2/c1-19(2)12-29(24,25)22(18(19)23)15-8-9-16(28-3)17(10-15)30(26,27)21-11-13-4-6-14(20)7-5-13/h4-10,21H,11-12H2,1-3H3
InChIKeyXXQHFYYJHJJLOR-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.02
Rot. Bonds6

About 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide

5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 21005552) has the molecular formula C19H21FN2O6S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
PubChem CID21005552
Molecular FormulaC19H21FN2O6S2
Molecular Weight456.52 g/mol
Exact Mass456.08
IUPAC Name5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O6S2/c1-19(2)12-29(24,25)22(18(19)23)15-8-9-16(28-3)17(10-15)30(26,27)21-11-13-4-6-14(20)7-5-13/h4-10,21H,11-12H2,1-3H3
InChIKeyXXQHFYYJHJJLOR-UHFFFAOYSA-N
XLogP2.02
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 21005568
N-[2-(diethylamino)-2-methylpropyl]-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxybenzenesulfonamide
CID 21005619
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 21005286
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N,N-diethyl-2-methoxybenzenesulfonamide
CID 21005562
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxybenzenesulfonamide
CID 21005618
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 21005585
4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde
CID 21005548
2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methoxyphenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 21005559
N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995937
N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005281
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110295654
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110295662

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide (CID 21005552) is 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide is COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccc(F)cc1.
What is the InChIKey of 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is XXQHFYYJHJJLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6S2/c1-19(2)12-29(24,25)22(18(19)23)15-8-9-16(28-3)17(10-15)30(26,27)21-11-13-4-6-14(20)7-5-13/h4-10,21H,11-12H2,1-3H3.
What are the key properties of 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide?
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 456.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 21005552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).