N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide

C19H14Cl2N4O4S3 — CID 100541113

IUPACN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C19H14Cl2N4O4S3/c20-12-2-1-11(15(21)9-12)10-30-19-23-22-18(31-19)24-32(28,29)14-5-3-13(4-6-14)25-16(26)7-8-17(25)27/h1-6,9H,7-8,10H2,(H,22,24)
InChIKeyOGYSLRONPPUQKJ-UHFFFAOYSA-N
MW529.45 g/mol
LogP4.59
Rot. Bonds7

About N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 100541113) has the molecular formula C19H14Cl2N4O4S3 and a molecular weight of 529.45 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID100541113
Molecular FormulaC19H14Cl2N4O4S3
Molecular Weight529.45 g/mol
Exact Mass527.96
IUPAC NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C19H14Cl2N4O4S3/c20-12-2-1-11(15(21)9-12)10-30-19-23-22-18(31-19)24-32(28,29)14-5-3-13(4-6-14)25-16(26)7-8-17(25)27/h1-6,9H,7-8,10H2,(H,22,24)
InChIKeyOGYSLRONPPUQKJ-UHFFFAOYSA-N
XLogP4.59
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (CID 100541113) is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is OGYSLRONPPUQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O4S3/c20-12-2-1-11(15(21)9-12)10-30-19-23-22-18(31-19)24-32(28,29)14-5-3-13(4-6-14)25-16(26)7-8-17(25)27/h1-6,9H,7-8,10H2,(H,22,24).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 529.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 100541113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).