3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C23H20ClFN2O3S3 — CID 100751988

IUPAC3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCCSCc3ccccc3F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClFN2O3S3/c24-18-7-5-16(6-8-18)14-27-21-10-9-19(13-22(21)32-23(27)28)33(29,30)26-11-12-31-15-17-3-1-2-4-20(17)25/h1-10,13,26H,11-12,14-15H2
InChIKeyLGEACICYQLYBOH-UHFFFAOYSA-N
MW523.08 g/mol
LogP5.12
Rot. Bonds9

About 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100751988) has the molecular formula C23H20ClFN2O3S3 and a molecular weight of 523.08 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100751988
Molecular FormulaC23H20ClFN2O3S3
Molecular Weight523.08 g/mol
Exact Mass522.03
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCCSCc3ccccc3F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClFN2O3S3/c24-18-7-5-16(6-8-18)14-27-21-10-9-19(13-22(21)32-23(27)28)33(29,30)26-11-12-31-15-17-3-1-2-4-20(17)25/h1-10,13,26H,11-12,14-15H2
InChIKeyLGEACICYQLYBOH-UHFFFAOYSA-N
XLogP5.12
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 55.12
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-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754404
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750422
3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753516
3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 100751979
N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100717919
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729659
3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752886
3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753902
3-[(4-chlorophenyl)methyl]-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753649
3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750473
3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133189987
3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100751485

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100751988) is 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCCSCc3ccccc3F)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is LGEACICYQLYBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S3/c24-18-7-5-16(6-8-18)14-27-21-10-9-19(13-22(21)32-23(27)28)33(29,30)26-11-12-31-15-17-3-1-2-4-20(17)25/h1-10,13,26H,11-12,14-15H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 523.08 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).