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

C18H17FN2O5S2 — CID 41151739

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCOc1ccc(OC)c2sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C18H17FN2O5S2/c1-25-13-7-8-14(26-2)17-16(13)21-18(27-17)20-15(22)9-10-28(23,24)12-5-3-11(19)4-6-12/h3-8H,9-10H2,1-2H3,(H,20,21,22)
InChIKeyDPOLQLYCXYILJX-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.26
Rot. Bonds7

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 41151739) has the molecular formula C18H17FN2O5S2 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID41151739
Molecular FormulaC18H17FN2O5S2
Molecular Weight424.48 g/mol
Exact Mass424.06
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCOc1ccc(OC)c2sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C18H17FN2O5S2/c1-25-13-7-8-14(26-2)17-16(13)21-18(27-17)20-15(22)9-10-28(23,24)12-5-3-11(19)4-6-12/h3-8H,9-10H2,1-2H3,(H,20,21,22)
InChIKeyDPOLQLYCXYILJX-UHFFFAOYSA-N
XLogP3.26
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18573121
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
CID 121082501
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41046612
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254392
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254347
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41115462
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18587083
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 18586007
1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274595
3-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)propanamide
CID 41323655
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide (CID 41151739) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide is COc1ccc(OC)c2sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is DPOLQLYCXYILJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S2/c1-25-13-7-8-14(26-2)17-16(13)21-18(27-17)20-15(22)9-10-28(23,24)12-5-3-11(19)4-6-12/h3-8H,9-10H2,1-2H3,(H,20,21,22).
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 424.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 41151739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).