2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide

C18H17N3O6S2 — CID 41145749

IUPAC2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C18H17N3O6S2/c1-3-29(25,26)13-6-4-11(5-7-13)8-16(22)19-18-20-17-14(27-2)9-12(21(23)24)10-15(17)28-18/h4-7,9-10H,3,8H2,1-2H3,(H,19,20,22)
InChIKeyFJTYEXMJQOHWTB-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.19
Rot. Bonds7

About 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide

2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41145749) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID41145749
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C18H17N3O6S2/c1-3-29(25,26)13-6-4-11(5-7-13)8-16(22)19-18-20-17-14(27-2)9-12(21(23)24)10-15(17)28-18/h4-7,9-10H,3,8H2,1-2H3,(H,19,20,22)
InChIKeyFJTYEXMJQOHWTB-UHFFFAOYSA-N
XLogP3.19
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43952137
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18587083
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254504
2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17177238
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 17177227
methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 18587080
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177151
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 41145749) is 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FJTYEXMJQOHWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c1-3-29(25,26)13-6-4-11(5-7-13)8-16(22)19-18-20-17-14(27-2)9-12(21(23)24)10-15(17)28-18/h4-7,9-10H,3,8H2,1-2H3,(H,19,20,22).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide?
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 435.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41145749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).