2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide

C19H20BrN3O5S3 — CID 123822474

IUPAC2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide
SMILESCc1ccc(CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C19H20BrN3O5S3/c1-12-2-4-13(5-3-12)11-30(25,26)17(18(24)22-8-9-31(21,27)28)19-23-15-7-6-14(20)10-16(15)29-19/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)(H2,21,27,28)
InChIKeyRYUZPSFIRASCNW-UHFFFAOYSA-N
MW546.49 g/mol
LogP2.43
Rot. Bonds8

About 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide

2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide (PubChem CID 123822474) has the molecular formula C19H20BrN3O5S3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide
PubChem CID123822474
Molecular FormulaC19H20BrN3O5S3
Molecular Weight546.49 g/mol
Exact Mass544.97
IUPAC Name2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide
SMILESCc1ccc(CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C19H20BrN3O5S3/c1-12-2-4-13(5-3-12)11-30(25,26)17(18(24)22-8-9-31(21,27)28)19-23-15-7-6-14(20)10-16(15)29-19/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)(H2,21,27,28)
InChIKeyRYUZPSFIRASCNW-UHFFFAOYSA-N
XLogP2.43
TPSA136.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 147887786
2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide
CID 144557165
2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid
CID 160515290
2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
CID 157372129
2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 159743404
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137394646
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 20886642
N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline
CID 79533516
2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine
CID 61367237
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58143714
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145741

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide?
The IUPAC name of 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide (CID 123822474) is 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide.
What is the SMILES notation for 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide?
The canonical SMILES for 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide is Cc1ccc(CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide?
The InChIKey is RYUZPSFIRASCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S3/c1-12-2-4-13(5-3-12)11-30(25,26)17(18(24)22-8-9-31(21,27)28)19-23-15-7-6-14(20)10-16(15)29-19/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)(H2,21,27,28).
What are the key properties of 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide?
2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide has a molecular weight of 546.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide is sourced from PubChem (CID 123822474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).