3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C23H20Cl2N2O3S3 — CID 100754404

IUPAC3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCCSCc3cccc(Cl)c3)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C23H20Cl2N2O3S3/c24-18-6-3-4-16(12-18)15-31-11-10-26-33(29,30)19-8-9-21-22(13-19)32-23(28)27(21)14-17-5-1-2-7-20(17)25/h1-9,12-13,26H,10-11,14-15H2
InChIKeyKLIFQBIMRSKDSG-UHFFFAOYSA-N
MW539.53 g/mol
LogP5.63
Rot. Bonds9

About 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100754404) has the molecular formula C23H20Cl2N2O3S3 and a molecular weight of 539.53 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100754404
Molecular FormulaC23H20Cl2N2O3S3
Molecular Weight539.53 g/mol
Exact Mass538.00
IUPAC Name3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCCSCc3cccc(Cl)c3)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C23H20Cl2N2O3S3/c24-18-6-3-4-16(12-18)15-31-11-10-26-33(29,30)19-8-9-21-22(13-19)32-23(28)27(21)14-17-5-1-2-7-20(17)25/h1-9,12-13,26H,10-11,14-15H2
InChIKeyKLIFQBIMRSKDSG-UHFFFAOYSA-N
XLogP5.63
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100751988
3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756327
N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100717919
N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754283
3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100754606
3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100756010
3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756229
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100757186
3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100757150
3-[(2-chlorophenyl)methyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756967
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729659
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 3291034

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100754404) is 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCCSCc3cccc(Cl)c3)ccc2n1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is KLIFQBIMRSKDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3S3/c24-18-6-3-4-16(12-18)15-31-11-10-26-33(29,30)19-8-9-21-22(13-19)32-23(28)27(21)14-17-5-1-2-7-20(17)25/h1-9,12-13,26H,10-11,14-15H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 539.53 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100754404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).