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

C18H20N2O6S2 — CID 20995582

IUPACN-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1
InChIInChI=1S/C18H20N2O6S2/c1-13-11-15(20-18(21)9-10-27(20,22)23)5-8-17(13)28(24,25)19-12-14-3-6-16(26-2)7-4-14/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyMJGJFITVBOKUTN-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.55
Rot. Bonds6

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

N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 20995582) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID20995582
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1
InChIInChI=1S/C18H20N2O6S2/c1-13-11-15(20-18(21)9-10-27(20,22)23)5-8-17(13)28(24,25)19-12-14-3-6-16(26-2)7-4-14/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyMJGJFITVBOKUTN-UHFFFAOYSA-N
XLogP1.55
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995574
N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995937
N-(2-hydroxy-2-methylpropyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306768
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-(2,4-dimethoxyphenyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996013
N-[(2-methoxyphenyl)methyl]-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995635
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-(4-fluorophenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995949
N-(2-ethoxyphenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694559
N-(2-fluorophenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694548
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306774

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 20995582) is N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is MJGJFITVBOKUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-13-11-15(20-18(21)9-10-27(20,22)23)5-8-17(13)28(24,25)19-12-14-3-6-16(26-2)7-4-14/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 424.50 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 20995582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).