N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride

C23H29ClFN3O3S2 — CID 44928175

IUPACN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride
SMILESCCc1cccc2sc(N(CCN(CC)CC)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12.Cl
InChIInChI=1S/C23H28FN3O3S2.ClH/c1-4-17-8-7-9-20-22(17)25-23(31-20)27(15-14-26(5-2)6-3)21(28)16-32(29,30)19-12-10-18(24)11-13-19;/h7-13H,4-6,14-16H2,1-3H3;1H
InChIKeyXHHBWLVGFVOIKI-UHFFFAOYSA-N
MW514.09 g/mol
LogP4.57
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride (PubChem CID 44928175) has the molecular formula C23H29ClFN3O3S2 and a molecular weight of 514.09 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride
PubChem CID44928175
Molecular FormulaC23H29ClFN3O3S2
Molecular Weight514.09 g/mol
Exact Mass513.13
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride
SMILESCCc1cccc2sc(N(CCN(CC)CC)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12.Cl
InChIInChI=1S/C23H28FN3O3S2.ClH/c1-4-17-8-7-9-20-22(17)25-23(31-20)27(15-14-26(5-2)6-3)21(28)16-32(29,30)19-12-10-18(24)11-13-19;/h7-13H,4-6,14-16H2,1-3H3;1H
InChIKeyXHHBWLVGFVOIKI-UHFFFAOYSA-N
XLogP4.57
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.09
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928209
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823032
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928140
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41045691
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 41046863
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838606
N-[2-(diethylamino)ethyl]-3-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44946566
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44928453
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323493
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928130
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026388
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 41045834

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride (CID 44928175) is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride is CCc1cccc2sc(N(CCN(CC)CC)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride?
The InChIKey is XHHBWLVGFVOIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S2.ClH/c1-4-17-8-7-9-20-22(17)25-23(31-20)27(15-14-26(5-2)6-3)21(28)16-32(29,30)19-12-10-18(24)11-13-19;/h7-13H,4-6,14-16H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride has a molecular weight of 514.09 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride is sourced from PubChem (CID 44928175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).