2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide

C24H22ClN3O4S3 — CID 2267443

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCCSc1nc2ccccc2s1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22ClN3O4S3/c1-32-21-12-11-17(25)15-20(21)28(35(30,31)18-7-3-2-4-8-18)16-23(29)26-13-14-33-24-27-19-9-5-6-10-22(19)34-24/h2-12,15H,13-14,16H2,1H3,(H,26,29)
InChIKeyIDLFHZLRXZPKEE-UHFFFAOYSA-N
MW548.11 g/mol
LogP5.06
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide (PubChem CID 2267443) has the molecular formula C24H22ClN3O4S3 and a molecular weight of 548.11 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
PubChem CID2267443
Molecular FormulaC24H22ClN3O4S3
Molecular Weight548.11 g/mol
Exact Mass547.05
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCCSc1nc2ccccc2s1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22ClN3O4S3/c1-32-21-12-11-17(25)15-20(21)28(35(30,31)18-7-3-2-4-8-18)16-23(29)26-13-14-33-24-27-19-9-5-6-10-22(19)34-24/h2-12,15H,13-14,16H2,1H3,(H,26,29)
InChIKeyIDLFHZLRXZPKEE-UHFFFAOYSA-N
XLogP5.06
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.11
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
CID 28589257
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30206000
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 3962590
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30206008
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1308866
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1372126
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1102414
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126033701
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(2S)-pentan-2-yl]acetamide
CID 126269673
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-pyridin-3-ylacetamide
CID 1148684
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43902052

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide (CID 2267443) is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide is COc1ccc(Cl)cc1N(CC(=O)NCCSc1nc2ccccc2s1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide?
The InChIKey is IDLFHZLRXZPKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S3/c1-32-21-12-11-17(25)15-20(21)28(35(30,31)18-7-3-2-4-8-18)16-23(29)26-13-14-33-24-27-19-9-5-6-10-22(19)34-24/h2-12,15H,13-14,16H2,1H3,(H,26,29).
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide has a molecular weight of 548.11 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 2267443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).