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

C23H28ClFN4O4S2 — CID 24892027

IUPACN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C23H27FN4O4S2.ClH/c1-26(2)10-3-11-28(23-25-20-9-6-18(24)16-21(20)33-23)22(29)17-4-7-19(8-5-17)34(30,31)27-12-14-32-15-13-27;/h4-9,16H,3,10-15H2,1-2H3;1H
InChIKeyUXOFAGIFVQTKAG-UHFFFAOYSA-N
MW543.09 g/mol
LogP3.48
Rot. Bonds8

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

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (PubChem CID 24892027) has the molecular formula C23H28ClFN4O4S2 and a molecular weight of 543.09 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
PubChem CID24892027
Molecular FormulaC23H28ClFN4O4S2
Molecular Weight543.09 g/mol
Exact Mass542.12
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C23H27FN4O4S2.ClH/c1-26(2)10-3-11-28(23-25-20-9-6-18(24)16-21(20)33-23)22(29)17-4-7-19(8-5-17)34(30,31)27-12-14-32-15-13-27;/h4-9,16H,3,10-15H2,1-2H3;1H
InChIKeyUXOFAGIFVQTKAG-UHFFFAOYSA-N
XLogP3.48
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.09
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (CID 24892027) is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The InChIKey is UXOFAGIFVQTKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S2.ClH/c1-26(2)10-3-11-28(23-25-20-9-6-18(24)16-21(20)33-23)22(29)17-4-7-19(8-5-17)34(30,31)27-12-14-32-15-13-27;/h4-9,16H,3,10-15H2,1-2H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride has a molecular weight of 543.09 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 24892027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).