2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide

C23H20ClN3O3S3 — CID 28589257

IUPAC2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCSc1nc2ccccc2s1
InChIInChI=1S/C23H20ClN3O3S3/c24-17-10-12-18(13-11-17)27(33(29,30)19-6-2-1-3-7-19)16-22(28)25-14-15-31-23-26-20-8-4-5-9-21(20)32-23/h1-13H,14-16H2,(H,25,28)
InChIKeyFZPILBOZECUSOB-UHFFFAOYSA-N
MW518.09 g/mol
LogP5.05
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide (PubChem CID 28589257) has the molecular formula C23H20ClN3O3S3 and a molecular weight of 518.09 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
PubChem CID28589257
Molecular FormulaC23H20ClN3O3S3
Molecular Weight518.09 g/mol
Exact Mass517.04
IUPAC Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCSc1nc2ccccc2s1
InChIInChI=1S/C23H20ClN3O3S3/c24-17-10-12-18(13-11-17)27(33(29,30)19-6-2-1-3-7-19)16-22(28)25-14-15-31-23-26-20-8-4-5-9-21(20)32-23/h1-13H,14-16H2,(H,25,28)
InChIKeyFZPILBOZECUSOB-UHFFFAOYSA-N
XLogP5.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.09
LogP ≤ 55.05
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

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
CID 2267443
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2176573
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343359
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343251
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 9081806
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
2-[N-(benzenesulfonyl)anilino]-N-[2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]ethyl]acetamide
CID 21212069
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343778
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
2-[benzenesulfonyl(1,3-benzothiazol-2-yl)amino]-N-(2-methoxyethyl)acetamide
CID 9383386
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-phenylacetamide
CID 1475349

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide (CID 28589257) is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide is O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCSc1nc2ccccc2s1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide?
The InChIKey is FZPILBOZECUSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S3/c24-17-10-12-18(13-11-17)27(33(29,30)19-6-2-1-3-7-19)16-22(28)25-14-15-31-23-26-20-8-4-5-9-21(20)32-23/h1-13H,14-16H2,(H,25,28).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide has a molecular weight of 518.09 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 28589257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).