N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C22H27ClFN3O5S3 — CID 44946877

IUPACN-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C22H26FN3O5S3.ClH/c1-25(2)13-14-26(22-24-21-18(32-22)6-4-7-19(21)33(3,28)29)20(27)8-5-15-34(30,31)17-11-9-16(23)10-12-17;/h4,6-7,9-12H,5,8,13-15H2,1-3H3;1H
InChIKeyAQBIWUVIMBOIBB-UHFFFAOYSA-N
MW564.13 g/mol
LogP3.41
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 44946877) has the molecular formula C22H27ClFN3O5S3 and a molecular weight of 564.13 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
PubChem CID44946877
Molecular FormulaC22H27ClFN3O5S3
Molecular Weight564.13 g/mol
Exact Mass563.08
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C22H26FN3O5S3.ClH/c1-25(2)13-14-26(22-24-21-18(32-22)6-4-7-19(21)33(3,28)29)20(27)8-5-15-34(30,31)17-11-9-16(23)10-12-17;/h4,6-7,9-12H,5,8,13-15H2,1-3H3;1H
InChIKeyAQBIWUVIMBOIBB-UHFFFAOYSA-N
XLogP3.41
TPSA104.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.13
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44946878
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 18585683
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274185
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274224
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272967
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41046999
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585934
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 18585938
N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 41272949
N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44946887
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41046612
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928231

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 44946877) is N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The InChIKey is AQBIWUVIMBOIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S3.ClH/c1-25(2)13-14-26(22-24-21-18(32-22)6-4-7-19(21)33(3,28)29)20(27)8-5-15-34(30,31)17-11-9-16(23)10-12-17;/h4,6-7,9-12H,5,8,13-15H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 564.13 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 44946877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).