N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide

C18H14FN3O4S — CID 113021620

IUPACN-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc3c(c2)OCO3)nc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O4S/c19-12-1-5-15(6-2-12)27(23,24)22-14-4-8-18(20-10-14)21-13-3-7-16-17(9-13)26-11-25-16/h1-10,22H,11H2,(H,20,21)
InChIKeyQQTMYUDESVTJFL-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.49
Rot. Bonds5

About N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 113021620) has the molecular formula C18H14FN3O4S and a molecular weight of 387.39 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID113021620
Molecular FormulaC18H14FN3O4S
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC NameN-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc3c(c2)OCO3)nc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O4S/c19-12-1-5-15(6-2-12)27(23,24)22-14-4-8-18(20-10-14)21-13-3-7-16-17(9-13)26-11-25-16/h1-10,22H,11H2,(H,20,21)
InChIKeyQQTMYUDESVTJFL-UHFFFAOYSA-N
XLogP3.49
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 113021620) is N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(Nc2ccc3c(c2)OCO3)nc1)c1ccc(F)cc1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is QQTMYUDESVTJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4S/c19-12-1-5-15(6-2-12)27(23,24)22-14-4-8-18(20-10-14)21-13-3-7-16-17(9-13)26-11-25-16/h1-10,22H,11H2,(H,20,21).
What are the key properties of N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 387.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 113021620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).