N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide

C19H22N2O6S2 — CID 42328548

IUPACN-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide
SMILESCOc1cccc(CCNS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1
InChIInChI=1S/C19H22N2O6S2/c1-14-13-28(23,24)21(19(14)22)16-6-8-18(9-7-16)29(25,26)20-11-10-15-4-3-5-17(12-15)27-2/h3-9,12,14,20H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyRBWUKYGREBAMDP-CQSZACIVSA-N
MW438.53 g/mol
LogP1.53
Rot. Bonds7

About N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide

N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide (PubChem CID 42328548) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide
PubChem CID42328548
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide
SMILESCOc1cccc(CCNS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1
InChIInChI=1S/C19H22N2O6S2/c1-14-13-28(23,24)21(19(14)22)16-6-8-18(9-7-16)29(25,26)20-11-10-15-4-3-5-17(12-15)27-2/h3-9,12,14,20H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyRBWUKYGREBAMDP-CQSZACIVSA-N
XLogP1.53
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide
CID 42271929
N-[2-(4-chlorophenyl)ethyl]-2-methoxy-5-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005442
N-[(2-chlorophenyl)methyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995687
4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 21004841
3,4-dichloro-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 3731467
N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005105
N-(2-methyl-2-piperidin-1-ylpropyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004882
N-[2-(4-chlorophenyl)ethyl]-2-ethoxy-5-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005803
N-[2-(3,5-dimethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 25039968
4-(butylsulfamoyl)-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 109058710
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005233
5-(benzenesulfonyl)-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 25180257

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide (CID 42328548) is N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide is COc1cccc(CCNS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide?
The InChIKey is RBWUKYGREBAMDP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-14-13-28(23,24)21(19(14)22)16-6-8-18(9-7-16)29(25,26)20-11-10-15-4-3-5-17(12-15)27-2/h3-9,12,14,20H,10-11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide?
N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide has a molecular weight of 438.53 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 42328548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).