N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide

C25H23FN2O5S2 — CID 41115462

IUPACN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C25H23FN2O5S2/c1-32-20-12-13-21(33-2)24-23(20)27-25(34-24)28(16-17-6-4-3-5-7-17)22(29)14-15-35(30,31)19-10-8-18(26)9-11-19/h3-13H,14-16H2,1-2H3
InChIKeyCXTATUDTRXHYAF-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.85
Rot. Bonds9

About N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 41115462) has the molecular formula C25H23FN2O5S2 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID41115462
Molecular FormulaC25H23FN2O5S2
Molecular Weight514.60 g/mol
Exact Mass514.10
IUPAC NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C25H23FN2O5S2/c1-32-20-12-13-21(33-2)24-23(20)27-25(34-24)28(16-17-6-4-3-5-7-17)22(29)14-15-35(30,31)19-10-8-18(26)9-11-19/h3-13H,14-16H2,1-2H3
InChIKeyCXTATUDTRXHYAF-UHFFFAOYSA-N
XLogP4.85
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41046612
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41115490
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 43968218
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 43968184
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41346714
N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41115638
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324457
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
CID 43988352
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 41115361
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325668
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 43962818
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928487

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide (CID 41115462) is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide is COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is CXTATUDTRXHYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5S2/c1-32-20-12-13-21(33-2)24-23(20)27-25(34-24)28(16-17-6-4-3-5-7-17)22(29)14-15-35(30,31)19-10-8-18(26)9-11-19/h3-13H,14-16H2,1-2H3.
What are the key properties of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 514.60 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 41115462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).