3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide

C23H20FN3O3S2 — CID 41047319

IUPAC3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C23H20FN3O3S2/c1-16-5-4-7-20-22(16)26-23(31-20)27(15-18-6-2-3-13-25-18)21(28)12-14-32(29,30)19-10-8-17(24)9-11-19/h2-11,13H,12,14-15H2,1H3
InChIKeyOSQIQWCTQUISHQ-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.54
Rot. Bonds7

About 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide

3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 41047319) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
PubChem CID41047319
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC Name3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C23H20FN3O3S2/c1-16-5-4-7-20-22(16)26-23(31-20)27(15-18-6-2-3-13-25-18)21(28)12-14-32(29,30)19-10-8-17(24)9-11-19/h2-11,13H,12,14-15H2,1H3
InChIKeyOSQIQWCTQUISHQ-UHFFFAOYSA-N
XLogP4.54
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41324405
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087323
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
CID 18576688
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087544
3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41047641
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
CID 41324421
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41047408
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087324
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087326
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41109651
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087329
N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 40519143

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 41047319) is 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is OSQIQWCTQUISHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c1-16-5-4-7-20-22(16)26-23(31-20)27(15-18-6-2-3-13-25-18)21(28)12-14-32(29,30)19-10-8-17(24)9-11-19/h2-11,13H,12,14-15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?
3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 469.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 41047319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).