2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C21H15FN4O5S2 — CID 41047291

IUPAC2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C21H15FN4O5S2/c22-14-4-7-17(8-5-14)33(30,31)13-20(27)25(12-15-3-1-2-10-23-15)21-24-18-9-6-16(26(28)29)11-19(18)32-21/h1-11H,12-13H2
InChIKeyKUEYHKRAONGFRS-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.75
Rot. Bonds7

About 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41047291) has the molecular formula C21H15FN4O5S2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID41047291
Molecular FormulaC21H15FN4O5S2
Molecular Weight486.51 g/mol
Exact Mass486.05
IUPAC Name2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C21H15FN4O5S2/c22-14-4-7-17(8-5-14)33(30,31)13-20(27)25(12-15-3-1-2-10-23-15)21-24-18-9-6-16(26(28)29)11-19(18)32-21/h1-11H,12-13H2
InChIKeyKUEYHKRAONGFRS-UHFFFAOYSA-N
XLogP3.75
TPSA123.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
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

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41047136
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41322934
2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047124
2-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047135
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
CID 18576688
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41047408
3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986453
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928108
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928098
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585934
N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 43985956
N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43987637

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 41047291) is 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is O=C(CS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is KUEYHKRAONGFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O5S2/c22-14-4-7-17(8-5-14)33(30,31)13-20(27)25(12-15-3-1-2-10-23-15)21-24-18-9-6-16(26(28)29)11-19(18)32-21/h1-11H,12-13H2.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 486.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41047291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).