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

C19H20FN3O3S2 — CID 41046065

IUPACN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
SMILESCN(C)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H20FN3O3S2/c1-22(2)11-12-23(19-21-17-14(20)8-6-9-15(17)27-19)18(24)13-7-4-5-10-16(13)28(3,25)26/h4-10H,11-12H2,1-3H3
InChIKeyVDVIVJXTLONPAN-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.05
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide (PubChem CID 41046065) has the molecular formula C19H20FN3O3S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
PubChem CID41046065
Molecular FormulaC19H20FN3O3S2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
SMILESCN(C)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H20FN3O3S2/c1-22(2)11-12-23(19-21-17-14(20)8-6-9-15(17)27-19)18(24)13-7-4-5-10-16(13)28(3,25)26/h4-10H,11-12H2,1-3H3
InChIKeyVDVIVJXTLONPAN-UHFFFAOYSA-N
XLogP3.05
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7508100
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923900
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946789
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 43961200
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44923922
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958787
N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44932066
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8702817
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide
CID 41045379
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 16808811
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride
CID 44928540

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide (CID 41046065) is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide is CN(C)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2c(F)cccc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
The InChIKey is VDVIVJXTLONPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S2/c1-22(2)11-12-23(19-21-17-14(20)8-6-9-15(17)27-19)18(24)13-7-4-5-10-16(13)28(3,25)26/h4-10H,11-12H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide has a molecular weight of 421.52 g/mol, XLogP of 3.05, 6 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-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide is sourced from PubChem (CID 41046065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).