N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide

C20H23N3O4S2 — CID 100797754

IUPACN-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3sncc3c2)cc1C
InChIInChI=1S/C20H23N3O4S2/c1-4-23(29(25,26)17-7-8-18(27-5-2)14(3)10-17)13-20(24)22-16-6-9-19-15(11-16)12-21-28-19/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyVWOOLPHYUYNNSD-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.65
Rot. Bonds8

About N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide

N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide (PubChem CID 100797754) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
PubChem CID100797754
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC NameN-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3sncc3c2)cc1C
InChIInChI=1S/C20H23N3O4S2/c1-4-23(29(25,26)17-7-8-18(27-5-2)14(3)10-17)13-20(24)22-16-6-9-19-15(11-16)12-21-28-19/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyVWOOLPHYUYNNSD-UHFFFAOYSA-N
XLogP3.65
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 100795907
N-(1,2-benzothiazol-5-yl)-2-[ethyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetamide
CID 100796768
N-(4-chloro-2-methylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373266
N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 100797034
N-(2,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373249
N-(1,2-benzothiazol-5-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100790245
N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 100792074
N-(2,5-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 28548744
N-(2,4-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373387
N-(1,2-benzothiazol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 100794232
N-(5-chloro-2-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373402
N-(1,3-benzodioxol-5-yl)-2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetamide
CID 92645488

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide (CID 100797754) is N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide is CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3sncc3c2)cc1C.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide?
The InChIKey is VWOOLPHYUYNNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-4-23(29(25,26)17-7-8-18(27-5-2)14(3)10-17)13-20(24)22-16-6-9-19-15(11-16)12-21-28-19/h6-12H,4-5,13H2,1-3H3,(H,22,24).
What are the key properties of N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide?
N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide has a molecular weight of 433.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide is sourced from PubChem (CID 100797754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).