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

C21H22F3N3O3S2 — CID 41274185

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H22F3N3O3S2/c1-26(2)9-10-27(21-25-20-17(24)12-15(23)13-18(20)31-21)19(28)4-3-11-32(29,30)16-7-5-14(22)6-8-16/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeySVXYSFCEEKXKFC-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.86
Rot. Bonds9

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 41274185) has the molecular formula C21H22F3N3O3S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID41274185
Molecular FormulaC21H22F3N3O3S2
Molecular Weight485.55 g/mol
Exact Mass485.11
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H22F3N3O3S2/c1-26(2)9-10-27(21-25-20-17(24)12-15(23)13-18(20)31-21)19(28)4-3-11-32(29,30)16-7-5-14(22)6-8-16/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeySVXYSFCEEKXKFC-UHFFFAOYSA-N
XLogP3.86
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928334
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323527
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823062
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323542
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274224
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928333
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 18585683
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44946877
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide
CID 43962802
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585934
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928351
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 18585938

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide (CID 41274185) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide is CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is SVXYSFCEEKXKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S2/c1-26(2)9-10-27(21-25-20-17(24)12-15(23)13-18(20)31-21)19(28)4-3-11-32(29,30)16-7-5-14(22)6-8-16/h5-8,12-13H,3-4,9-11H2,1-2H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 485.55 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 41274185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).