2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide

C21H24N4O5S2 — CID 55545422

IUPAC2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H24N4O5S2/c1-15(26)22-16-8-10-17(11-9-16)32(28,29)24(2)14-20(27)25(12-13-30-3)21-23-18-6-4-5-7-19(18)31-21/h4-11H,12-14H2,1-3H3,(H,22,26)
InChIKeyUYKPQDYQLVUAQO-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.55
Rot. Bonds9

About 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide

2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 55545422) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide
PubChem CID55545422
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H24N4O5S2/c1-15(26)22-16-8-10-17(11-9-16)32(28,29)24(2)14-20(27)25(12-13-30-3)21-23-18-6-4-5-7-19(18)31-21/h4-11H,12-14H2,1-3H3,(H,22,26)
InChIKeyUYKPQDYQLVUAQO-UHFFFAOYSA-N
XLogP2.55
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide with MolForge

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Related Compounds

N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 55871506
N-(4-acetamidophenyl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605410
N-(1,3-benzothiazol-2-yl)-2-tert-butylsulfanyl-N-(2-methoxyethyl)acetamide
CID 86921353
N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide
CID 55567700
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-(4-methylsulfonylphenyl)acetamide
CID 71790247
N-(1,3-benzothiazol-2-yl)-2-chloro-5-(diethylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 55545478
N-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-yl)-N-(2-methoxyethyl)acetamide
CID 34261879
2-[benzenesulfonyl(1,3-benzothiazol-2-yl)amino]-N-(2-methoxyethyl)acetamide
CID 9383386
N-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenoxy)-N-(2-methoxyethyl)propanamide
CID 55580882
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 43022013
2-[benzenesulfonyl(methyl)amino]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2219880
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 9368344

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide (CID 55545422) is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is UYKPQDYQLVUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-15(26)22-16-8-10-17(11-9-16)32(28,29)24(2)14-20(27)25(12-13-30-3)21-23-18-6-4-5-7-19(18)31-21/h4-11H,12-14H2,1-3H3,(H,22,26).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide?
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 476.58 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 55545422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).