N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C21H27N3O6S2 — CID 22695251

IUPACN-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCCOc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1
InChIInChI=1S/C21H27N3O6S2/c1-4-30-18-9-5-16(6-10-18)20(23(2)3)15-22-32(28,29)19-11-7-17(8-12-19)24-21(25)13-14-31(24,26)27/h5-12,20,22H,4,13-15H2,1-3H3
InChIKeyUGPXWKXKZZITHF-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.73
Rot. Bonds9

About N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 22695251) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID22695251
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC NameN-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCCOc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1
InChIInChI=1S/C21H27N3O6S2/c1-4-30-18-9-5-16(6-10-18)20(23(2)3)15-22-32(28,29)19-11-7-17(8-12-19)24-21(25)13-14-31(24,26)27/h5-12,20,22H,4,13-15H2,1-3H3
InChIKeyUGPXWKXKZZITHF-UHFFFAOYSA-N
XLogP1.73
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-2-(diethylamino)propyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343407
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004768
N-[(2R)-2-pyrrolidin-1-ylpropyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343400
6-chloro-N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]pyridine-3-sulfonamide
CID 110302702
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005061
N-[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42342481
N-(3-propan-2-yloxypropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694967
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695234
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 16673900
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 42456672
N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343356
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 90558086

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 22695251) is N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is CCOc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is UGPXWKXKZZITHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-4-30-18-9-5-16(6-10-18)20(23(2)3)15-22-32(28,29)19-11-7-17(8-12-19)24-21(25)13-14-31(24,26)27/h5-12,20,22H,4,13-15H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 481.60 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 22695251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).