3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

C20H22FN3O3S2 — CID 16808288

IUPAC3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESCN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H22FN3O3S2/c1-23(2)11-12-24(20-22-17-9-8-15(21)14-18(17)28-20)19(25)10-13-29(26,27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3
InChIKeyNJQXDUXFBOYFLM-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.19
Rot. Bonds8

About 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 16808288) has the molecular formula C20H22FN3O3S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
PubChem CID16808288
Molecular FormulaC20H22FN3O3S2
Molecular Weight435.55 g/mol
Exact Mass435.11
IUPAC Name3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESCN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H22FN3O3S2/c1-23(2)11-12-24(20-22-17-9-8-15(21)14-18(17)28-20)19(25)10-13-29(26,27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3
InChIKeyNJQXDUXFBOYFLM-UHFFFAOYSA-N
XLogP3.19
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928033
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928098
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808279
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41045219
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 43960854
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274224
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44931967
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585934
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 18585683

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide (CID 16808288) is 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide is CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is NJQXDUXFBOYFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S2/c1-23(2)11-12-24(20-22-17-9-8-15(21)14-18(17)28-20)19(25)10-13-29(26,27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 435.55 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16808288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).