N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide

C26H33FN4O4S2 — CID 43959792

IUPACN-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C26H33FN4O4S2/c1-5-29(6-2)14-15-31(26-28-24-22(27)8-7-9-23(24)36-26)25(32)20-10-12-21(13-11-20)37(33,34)30-16-18(3)35-19(4)17-30/h7-13,18-19H,5-6,14-17H2,1-4H3
InChIKeyBEMZJUPCWQXOEM-UHFFFAOYSA-N
MW548.71 g/mol
LogP4.22
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959792) has the molecular formula C26H33FN4O4S2 and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID43959792
Molecular FormulaC26H33FN4O4S2
Molecular Weight548.71 g/mol
Exact Mass548.19
IUPAC NameN-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C26H33FN4O4S2/c1-5-29(6-2)14-15-31(26-28-24-22(27)8-7-9-23(24)36-26)25(32)20-10-12-21(13-11-20)37(33,34)30-16-18(3)35-19(4)17-30/h7-13,18-19H,5-6,14-17H2,1-4H3
InChIKeyBEMZJUPCWQXOEM-UHFFFAOYSA-N
XLogP4.22
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959692
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959808
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959811
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865242
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 43958812
N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959579
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 18563799
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959658
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959637
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 44922647
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44926227

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 43959792) is N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BEMZJUPCWQXOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4S2/c1-5-29(6-2)14-15-31(26-28-24-22(27)8-7-9-23(24)36-26)25(32)20-10-12-21(13-11-20)37(33,34)30-16-18(3)35-19(4)17-30/h7-13,18-19H,5-6,14-17H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 548.71 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).