N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide

C21H25N3O5S2 — CID 6620236

IUPACN-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C21H25N3O5S2/c1-5-28-15-7-10-19(29-6-2)18(11-15)23-21(25)13-24(4)31(26,27)16-8-9-17-20(12-16)30-14(3)22-17/h7-12H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyCTSOEGYJPSLMCE-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.66
Rot. Bonds9

About N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide

N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide (PubChem CID 6620236) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
PubChem CID6620236
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC NameN-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C21H25N3O5S2/c1-5-28-15-7-10-19(29-6-2)18(11-15)23-21(25)13-24(4)31(26,27)16-8-9-17-20(12-16)30-14(3)22-17/h7-12H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyCTSOEGYJPSLMCE-UHFFFAOYSA-N
XLogP3.66
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dimethylphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889170
N-(3-chloro-4-methylphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889188
N-(3-methylbutyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889174
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889157
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 43952248
N-(2,4-dimethylphenyl)-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45373105
2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 20889191
N-(2,5-dimethoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 1208722
N-(2-ethoxyphenyl)-2-[methyl-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]amino]acetamide
CID 22552071
diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
CID 157280824
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 45372744
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 2993335

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide (CID 6620236) is N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide is CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide?
The InChIKey is CTSOEGYJPSLMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-5-28-15-7-10-19(29-6-2)18(11-15)23-21(25)13-24(4)31(26,27)16-8-9-17-20(12-16)30-14(3)22-17/h7-12H,5-6,13H2,1-4H3,(H,23,25).
What are the key properties of N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide?
N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide has a molecular weight of 463.58 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide is sourced from PubChem (CID 6620236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).