N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide

C23H28FN3O3S2 — CID 41274224

IUPACN-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1cc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2cc1C
InChIInChI=1S/C23H28FN3O3S2/c1-16-14-20-21(15-17(16)2)31-23(25-20)27(12-11-26(3)4)22(28)6-5-13-32(29,30)19-9-7-18(24)8-10-19/h7-10,14-15H,5-6,11-13H2,1-4H3
InChIKeyGIYFDIVRCAYFJF-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.20
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide

N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 41274224) has the molecular formula C23H28FN3O3S2 and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID41274224
Molecular FormulaC23H28FN3O3S2
Molecular Weight477.63 g/mol
Exact Mass477.16
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1cc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2cc1C
InChIInChI=1S/C23H28FN3O3S2/c1-16-14-20-21(15-17(16)2)31-23(25-20)27(12-11-26(3)4)22(28)6-5-13-32(29,30)19-9-7-18(24)8-10-19/h7-10,14-15H,5-6,11-13H2,1-4H3
InChIKeyGIYFDIVRCAYFJF-UHFFFAOYSA-N
XLogP4.20
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 18585938
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274185
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585934
N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41274122
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928033
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41016505
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947307
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 16808288
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928098
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44946877
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41046612

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide (CID 41274224) is N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide is Cc1cc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2cc1C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is GIYFDIVRCAYFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S2/c1-16-14-20-21(15-17(16)2)31-23(25-20)27(12-11-26(3)4)22(28)6-5-13-32(29,30)19-9-7-18(24)8-10-19/h7-10,14-15H,5-6,11-13H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 477.63 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 41274224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).