N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

C22H25FN4O4S2 — CID 18563741

IUPACN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H25FN4O4S2/c1-25(2)9-10-27(22-24-19-8-5-17(23)15-20(19)32-22)21(28)16-3-6-18(7-4-16)33(29,30)26-11-13-31-14-12-26/h3-8,15H,9-14H2,1-2H3
InChIKeyPURHZGFBZYWANB-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.66
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 18563741) has the molecular formula C22H25FN4O4S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID18563741
Molecular FormulaC22H25FN4O4S2
Molecular Weight492.60 g/mol
Exact Mass492.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H25FN4O4S2/c1-25(2)9-10-27(22-24-19-8-5-17(23)15-20(19)32-22)21(28)16-3-6-18(7-4-16)33(29,30)26-11-13-31-14-12-26/h3-8,15H,9-14H2,1-2H3
InChIKeyPURHZGFBZYWANB-UHFFFAOYSA-N
XLogP2.66
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44947631
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44894345
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 24892606
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43958577
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44923183
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43963541
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-morpholin-4-ylsulfonylbenzamide chloride
CID 53352895
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43998812
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43958585
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44947202

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (CID 18563741) is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is PURHZGFBZYWANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S2/c1-25(2)9-10-27(22-24-19-8-5-17(23)15-20(19)32-22)21(28)16-3-6-18(7-4-16)33(29,30)26-11-13-31-14-12-26/h3-8,15H,9-14H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 492.60 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 18563741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).