3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide

C18H19N3O4S2 — CID 110828864

IUPAC3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2nc(NCC(=O)c3cccc(S(=O)(=O)N(C)C)c3)sc2c1
InChIInChI=1S/C18H19N3O4S2/c1-21(2)27(23,24)14-6-4-5-12(9-14)16(22)11-19-18-20-15-8-7-13(25-3)10-17(15)26-18/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyGFQWLYNRFHTQKS-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.85
Rot. Bonds7

About 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide

3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 110828864) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide
PubChem CID110828864
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2nc(NCC(=O)c3cccc(S(=O)(=O)N(C)C)c3)sc2c1
InChIInChI=1S/C18H19N3O4S2/c1-21(2)27(23,24)14-6-4-5-12(9-14)16(22)11-19-18-20-15-8-7-13(25-3)10-17(15)26-18/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyGFQWLYNRFHTQKS-UHFFFAOYSA-N
XLogP2.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
4-(dimethylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1356009
4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 7105614
3-(dimethylsulfamoyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 4800277
3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7578979
N-tert-butyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetamide
CID 115356996
N,N-dimethyl-3-[2-(2-methylanilino)acetyl]benzenesulfonamide
CID 110824385
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylsulfamoyl)benzamide
CID 17473219
1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 110827577
N,N-dimethyl-3-[2-(4-methylanilino)acetyl]benzenesulfonamide
CID 110824384
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide (CID 110828864) is 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide is COc1ccc2nc(NCC(=O)c3cccc(S(=O)(=O)N(C)C)c3)sc2c1.
What is the InChIKey of 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GFQWLYNRFHTQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-21(2)27(23,24)14-6-4-5-12(9-14)16(22)11-19-18-20-15-8-7-13(25-3)10-17(15)26-18/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide?
3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 405.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 110828864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).