2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide

C12H13FN2O3S2 — CID 134699243

IUPAC2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESCCS(=O)(=O)C(C)C(=O)Nc1nc2c(F)cccc2s1
InChIInChI=1S/C12H13FN2O3S2/c1-3-20(17,18)7(2)11(16)15-12-14-10-8(13)5-4-6-9(10)19-12/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyMJKNTVNKVDAHBE-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.20
Rot. Bonds4

About 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide

2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 134699243) has the molecular formula C12H13FN2O3S2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
PubChem CID134699243
Molecular FormulaC12H13FN2O3S2
Molecular Weight316.38 g/mol
Exact Mass316.04
IUPAC Name2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESCCS(=O)(=O)C(C)C(=O)Nc1nc2c(F)cccc2s1
InChIInChI=1S/C12H13FN2O3S2/c1-3-20(17,18)7(2)11(16)15-12-14-10-8(13)5-4-6-9(10)19-12/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyMJKNTVNKVDAHBE-UHFFFAOYSA-N
XLogP2.20
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 7193256
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methoxyacetamide
CID 53269300
2-ethoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 134714245
1-(4-ethyl-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)urea
CID 121082547
4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4614245
1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121082406
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid
CID 82192868
4-[butyl(ethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4172039
1-(4-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 121082399
2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7193186
4-(dimethylamino)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7152616

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide (CID 134699243) is 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide is CCS(=O)(=O)C(C)C(=O)Nc1nc2c(F)cccc2s1.
What is the InChIKey of 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is MJKNTVNKVDAHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S2/c1-3-20(17,18)7(2)11(16)15-12-14-10-8(13)5-4-6-9(10)19-12/h4-7H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide?
2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 316.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 134699243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).