3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide

C18H17FN4O3S2 — CID 46965454

IUPAC3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
SMILESCn1ncc2c1CCc1sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)nc1-2
InChIInChI=1S/C18H17FN4O3S2/c1-23-14-6-7-15-17(13(14)10-20-23)22-18(27-15)21-16(24)8-9-28(25,26)12-4-2-11(19)3-5-12/h2-5,10H,6-9H2,1H3,(H,21,22,24)
InChIKeyVOTJFKAQFWNKOE-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.58
Rot. Bonds5

About 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide

3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide (PubChem CID 46965454) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
PubChem CID46965454
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
SMILESCn1ncc2c1CCc1sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)nc1-2
InChIInChI=1S/C18H17FN4O3S2/c1-23-14-6-7-15-17(13(14)10-20-23)22-18(27-15)21-16(24)8-9-28(25,26)12-4-2-11(19)3-5-12/h2-5,10H,6-9H2,1H3,(H,21,22,24)
InChIKeyVOTJFKAQFWNKOE-UHFFFAOYSA-N
XLogP2.58
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide (CID 46965454) is 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide is Cn1ncc2c1CCc1sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)nc1-2.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
The InChIKey is VOTJFKAQFWNKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-23-14-6-7-15-17(13(14)10-20-23)22-18(27-15)21-16(24)8-9-28(25,26)12-4-2-11(19)3-5-12/h2-5,10H,6-9H2,1H3,(H,21,22,24).
What are the key properties of 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide has a molecular weight of 420.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide is sourced from PubChem (CID 46965454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).