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

C18H20N2O5S2 — CID 20995574

IUPAC2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1
InChIInChI=1S/C18H20N2O5S2/c1-13-4-3-5-15(10-13)12-19-27(24,25)17-7-6-16(11-14(17)2)20-18(21)8-9-26(20,22)23/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyYFAZOXRQIRTMDD-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.85
Rot. Bonds5

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

2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 20995574) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID20995574
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1
InChIInChI=1S/C18H20N2O5S2/c1-13-4-3-5-15(10-13)12-19-27(24,25)17-7-6-16(11-14(17)2)20-18(21)8-9-26(20,22)23/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyYFAZOXRQIRTMDD-UHFFFAOYSA-N
XLogP1.85
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995582
N-(2-hydroxy-2-methylpropyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306768
N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995937
N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004681
2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonyl chloride
CID 16641363
N-(2-fluorophenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694548
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004768
N-(2-ethoxyphenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694559
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306774
N-(5-chloro-2-methylphenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694341
4-(aminomethyl)-2-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 106996757
N-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995949

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 20995574) is 2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is Cc1cccc(CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1.
What is the InChIKey of 2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is YFAZOXRQIRTMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-13-4-3-5-15(10-13)12-19-27(24,25)17-7-6-16(11-14(17)2)20-18(21)8-9-26(20,22)23/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of 2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 408.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 20995574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).