N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide

C26H27N3O4S2 — CID 2080070

IUPACN-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
SMILESCCN(C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C26H27N3O4S2/c1-5-29(26-27-25-19(3)7-6-8-23(25)34-26)24(30)17-33-21-13-11-20(12-14-21)28(4)35(31,32)22-15-9-18(2)10-16-22/h6-16H,5,17H2,1-4H3
InChIKeyLPVMACYYNCRRQF-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.17
Rot. Bonds8

About N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide

N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide (PubChem CID 2080070) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
PubChem CID2080070
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC NameN-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
SMILESCCN(C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C26H27N3O4S2/c1-5-29(26-27-25-19(3)7-6-8-23(25)34-26)24(30)17-33-21-13-11-20(12-14-21)28(4)35(31,32)22-15-9-18(2)10-16-22/h6-16H,5,17H2,1-4H3
InChIKeyLPVMACYYNCRRQF-UHFFFAOYSA-N
XLogP5.17
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenoxy)-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4802566
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43961473
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928130
2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41055322
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462508
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-methyl-N-phenylacetamide
CID 55346376
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenoxy)acetamide
CID 43961488
N-methyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247189
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511487
N-[2-(diethylamino)ethyl]-4-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925835
N-(4-ethoxyphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247226
4-(diethylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41347344

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide?
The IUPAC name of N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide (CID 2080070) is N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide?
The canonical SMILES for N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide is CCN(C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1nc2c(C)cccc2s1.
What is the InChIKey of N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide?
The InChIKey is LPVMACYYNCRRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-5-29(26-27-25-19(3)7-6-8-23(25)34-26)24(30)17-33-21-13-11-20(12-14-21)28(4)35(31,32)22-15-9-18(2)10-16-22/h6-16H,5,17H2,1-4H3.
What are the key properties of N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide?
N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide has a molecular weight of 509.65 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide is sourced from PubChem (CID 2080070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).