3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

C24H19Cl2N4O3S2- — CID 91431955

IUPAC3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C24H20Cl2N4O3S2/c25-18-8-6-16(7-9-18)12-13-27-24(31)20-11-10-19(26)15-22(20)30(35(32)33)23-21(28-34-29-23)14-17-4-2-1-3-5-17/h1-11,15H,12-14H2,(H,27,31)(H,32,33)/p-1
InChIKeyAUMCXVYZZPNGII-UHFFFAOYSA-M
MW546.48 g/mol
LogP5.34
Rot. Bonds9

About 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 91431955) has the molecular formula C24H19Cl2N4O3S2- and a molecular weight of 546.48 g/mol. Its IUPAC name is 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
PubChem CID91431955
Molecular FormulaC24H19Cl2N4O3S2-
Molecular Weight546.48 g/mol
Exact Mass545.03
IUPAC Name3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C24H20Cl2N4O3S2/c25-18-8-6-16(7-9-18)12-13-27-24(31)20-11-10-19(26)15-22(20)30(35(32)33)23-21(28-34-29-23)14-17-4-2-1-3-5-17/h1-11,15H,12-14H2,(H,27,31)(H,32,33)/p-1
InChIKeyAUMCXVYZZPNGII-UHFFFAOYSA-M
XLogP5.34
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91364123
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91444997
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91006017
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91006018
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 68770820
3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole
CID 68831854

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 91431955) is 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].
What is the InChIKey of 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The InChIKey is AUMCXVYZZPNGII-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20Cl2N4O3S2/c25-18-8-6-16(7-9-18)12-13-27-24(31)20-11-10-19(26)15-22(20)30(35(32)33)23-21(28-34-29-23)14-17-4-2-1-3-5-17/h1-11,15H,12-14H2,(H,27,31)(H,32,33)/p-1.
What are the key properties of 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 546.48 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 91431955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).