3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride

C23H16FN3O3S — CID 146474846

IUPAC3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride
SMILESC#Cc1cc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc(S(=O)(=O)F)c1
InChIInChI=1S/C23H16FN3O3S/c1-2-15-12-17(14-18(13-15)31(24,29)30)21(27-20-7-3-4-10-25-20)19-9-8-16-6-5-11-26-22(16)23(19)28/h1,3-14,21,28H,(H,25,27)
InChIKeyQVDKJYYUBCJDCO-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.18
Rot. Bonds5

About 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride

3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride (PubChem CID 146474846) has the molecular formula C23H16FN3O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride
PubChem CID146474846
Molecular FormulaC23H16FN3O3S
Molecular Weight433.46 g/mol
Exact Mass433.09
IUPAC Name3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride
SMILESC#Cc1cc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc(S(=O)(=O)F)c1
InChIInChI=1S/C23H16FN3O3S/c1-2-15-12-17(14-18(13-15)31(24,29)30)21(27-20-7-3-4-10-25-20)19-9-8-16-6-5-11-26-22(16)23(19)28/h1,3-14,21,28H,(H,25,27)
InChIKeyQVDKJYYUBCJDCO-UHFFFAOYSA-N
XLogP4.18
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(3,5-dichlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 67987463
7-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2895950
7-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2895250
7-[(S)-(4-ethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 1222215
4-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]-N-methylbenzamide
CID 146475050
7-[(S)-(2-chloro-6-fluorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 40547635
7-[(2-chloro-5-hydroxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 3388948
7-[(R)-(3-bromo-4-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 26366116
7-[(R)-(5-methylthiophen-2-yl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 1228836
7-[(S)-(3-cyclopentyloxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2221510
7-[(3-methoxy-4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2966384
2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane
CID 176554015

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride?
The IUPAC name of 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride (CID 146474846) is 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride is C#Cc1cc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc(S(=O)(=O)F)c1.
What is the InChIKey of 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride?
The InChIKey is QVDKJYYUBCJDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3S/c1-2-15-12-17(14-18(13-15)31(24,29)30)21(27-20-7-3-4-10-25-20)19-9-8-16-6-5-11-26-22(16)23(19)28/h1,3-14,21,28H,(H,25,27).
What are the key properties of 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride?
3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride has a molecular weight of 433.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 146474846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).