N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide

C22H19FN4O3S2 — CID 122187991

IUPACN-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(NC4CC4)sc3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O3S2/c1-30-21-19(27-32(28,29)17-7-3-15(23)4-8-17)10-14(12-24-21)13-2-9-18-20(11-13)31-22(26-18)25-16-5-6-16/h2-4,7-12,16,27H,5-6H2,1H3,(H,25,26)
InChIKeyBFHXGYPDVYFMJA-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.88
Rot. Bonds7

About N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 122187991) has the molecular formula C22H19FN4O3S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID122187991
Molecular FormulaC22H19FN4O3S2
Molecular Weight470.55 g/mol
Exact Mass470.09
IUPAC NameN-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(NC4CC4)sc3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O3S2/c1-30-21-19(27-32(28,29)17-7-3-15(23)4-8-17)10-14(12-24-21)13-2-9-18-20(11-13)31-22(26-18)25-16-5-6-16/h2-4,7-12,16,27H,5-6H2,1H3,(H,25,26)
InChIKeyBFHXGYPDVYFMJA-UHFFFAOYSA-N
XLogP4.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 122187991) is N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(NC4CC4)sc3c2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is BFHXGYPDVYFMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S2/c1-30-21-19(27-32(28,29)17-7-3-15(23)4-8-17)10-14(12-24-21)13-2-9-18-20(11-13)31-22(26-18)25-16-5-6-16/h2-4,7-12,16,27H,5-6H2,1H3,(H,25,26).
What are the key properties of N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 470.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122187991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).