4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C17H18N2O4S3 — CID 1259551

IUPAC4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2SCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O4S3/c1-13-3-7-15(8-4-13)25(20,21)18-17-19(11-12-24-17)26(22,23)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyAAJTZIPZKKFJPB-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.79
Rot. Bonds4

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

4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 1259551) has the molecular formula C17H18N2O4S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID1259551
Molecular FormulaC17H18N2O4S3
Molecular Weight410.54 g/mol
Exact Mass410.04
IUPAC Name4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2SCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O4S3/c1-13-3-7-15(8-4-13)25(20,21)18-17-19(11-12-24-17)26(22,23)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyAAJTZIPZKKFJPB-UHFFFAOYSA-N
XLogP2.79
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis-(4-methylphenyl)sulfonylimidazolidine
CID 1354623
N,N'-Ethylenebis(N-methyl-P-toluenesulfonamide)
CID 228118
1-[(4-methylphenyl)sulfonyl]-2-(methylthio)-4,5-dihydro-1H-imidazole
CID 731318
2-(benzylthio)-1-(phenylsulfonyl)-4,5-dihydro-1H-imidazole
CID 2148561
1-(Benzenesulfonyl)-2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148724
1-[(4-Methylphenyl)sulfonyl]-3-(phenylsulfonyl)imidazolidine
CID 4049845
1-((4-fluorophenyl)sulfonyl)-2-((1-phenylethyl)thio)-4,5-dihydro-1H-imidazole
CID 5227246
1-(4-Fluorophenyl)sulfonyl-2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148728
2-((1-phenylethyl)thio)-1-tosyl-4,5-dihydro-1H-imidazole
CID 4130990
N-(4,5-dihydro-1,3-thiazol-2-yl)-N-(mesitylsulfonyl)-2,4,6-trimethylbenzenesulfonamide
CID 1203016
2-Benzylsulfanyl-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole
CID 2148562
2-((4-methylbenzyl)thio)-1-tosyl-4,5-dihydro-1H-imidazole
CID 2148725

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 1259551) is 4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2SCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is AAJTZIPZKKFJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S3/c1-13-3-7-15(8-4-13)25(20,21)18-17-19(11-12-24-17)26(22,23)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 1259551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).