2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide

C22H22N4O3S3 — CID 46302045

IUPAC2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide
SMILESCCC(Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIInChI=1S/C22H22N4O3S3/c1-4-17(30-19-10-13(3)15-7-5-6-12(2)20(15)25-19)21(27)26-22-24-16-9-8-14(32(23,28)29)11-18(16)31-22/h5-11,17H,4H2,1-3H3,(H2,23,28,29)(H,24,26,27)
InChIKeyNWJMUWQJQSHFLW-UHFFFAOYSA-N
MW486.64 g/mol
LogP4.62
Rot. Bonds6

About 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide

2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 46302045) has the molecular formula C22H22N4O3S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID46302045
Molecular FormulaC22H22N4O3S3
Molecular Weight486.64 g/mol
Exact Mass486.09
IUPAC Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide
SMILESCCC(Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIInChI=1S/C22H22N4O3S3/c1-4-17(30-19-10-13(3)15-7-5-6-12(2)20(15)25-19)21(27)26-22-24-16-9-8-14(32(23,28)29)11-18(16)31-22/h5-11,17H,4H2,1-3H3,(H2,23,28,29)(H,24,26,27)
InChIKeyNWJMUWQJQSHFLW-UHFFFAOYSA-N
XLogP4.62
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46302020
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-hydroxyphenyl)butanamide
CID 46302009
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 46302023
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304723
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302059
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304724
diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46302093
2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 46305080
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304138
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304937
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 46302399
(2R)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138821

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide (CID 46302045) is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide is CCC(Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1.
What is the InChIKey of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is NWJMUWQJQSHFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S3/c1-4-17(30-19-10-13(3)15-7-5-6-12(2)20(15)25-19)21(27)26-22-24-16-9-8-14(32(23,28)29)11-18(16)31-22/h5-11,17H,4H2,1-3H3,(H2,23,28,29)(H,24,26,27).
What are the key properties of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide?
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 486.64 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 46302045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).