4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide

C21H24FN3O3S2 — CID 18585683

IUPAC4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
SMILESCN(C)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H24FN3O3S2/c1-24(2)13-14-25(21-23-20-17(22)10-6-11-18(20)29-21)19(26)12-7-15-30(27,28)16-8-4-3-5-9-16/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyGSSOUIQZOMKJCP-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.58
Rot. Bonds9

About 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide

4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 18585683) has the molecular formula C21H24FN3O3S2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
PubChem CID18585683
Molecular FormulaC21H24FN3O3S2
Molecular Weight449.57 g/mol
Exact Mass449.12
IUPAC Name4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
SMILESCN(C)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H24FN3O3S2/c1-24(2)13-14-25(21-23-20-17(22)10-6-11-18(20)29-21)19(26)12-7-15-30(27,28)16-8-4-3-5-9-16/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyGSSOUIQZOMKJCP-UHFFFAOYSA-N
XLogP3.58
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272967
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44946877
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274185
4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44946878
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7208199
4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
CID 41272636
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 16808288
N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 41272949
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086787
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585686
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274224

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide (CID 18585683) is 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide is CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2c(F)cccc2s1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is GSSOUIQZOMKJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S2/c1-24(2)13-14-25(21-23-20-17(22)10-6-11-18(20)29-21)19(26)12-7-15-30(27,28)16-8-4-3-5-9-16/h3-6,8-11H,7,12-15H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide?
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 449.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 18585683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).