sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide

C25H21FN3NaO3S — CID 24852044

IUPACsodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide
SMILESCC[C@H](NC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cccc2cccnc12)c1ccccc1.[Na+]
InChIInChI=1S/C25H22FN3O3S.Na/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23;/h3-16,21H,2H2,1H3,(H2,28,29,30);/q;+1/p-1/t21-;/m0./s1
InChIKeyUSXOYRFFKSZUAN-BOXHHOBZSA-M
MW485.52 g/mol
LogP2.65
Rot. Bonds7

About sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide

sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide (PubChem CID 24852044) has the molecular formula C25H21FN3NaO3S and a molecular weight of 485.52 g/mol. Its IUPAC name is sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide.

Molecular Properties

Compound Namesodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide
PubChem CID24852044
Molecular FormulaC25H21FN3NaO3S
Molecular Weight485.52 g/mol
Exact Mass485.12
IUPAC Namesodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide
SMILESCC[C@H](NC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cccc2cccnc12)c1ccccc1.[Na+]
InChIInChI=1S/C25H22FN3O3S.Na/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23;/h3-16,21H,2H2,1H3,(H2,28,29,30);/q;+1/p-1/t21-;/m0./s1
InChIKeyUSXOYRFFKSZUAN-BOXHHOBZSA-M
XLogP2.65
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-fluoro-2-methylphenyl)-quinolin-8-ylsulfonylazanide
CID 5176779
5-methoxy-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzamide;molecular hydrogen
CID 159626973
N-[1-(4-methylphenyl)propyl]-2-(quinolin-8-ylsulfonylamino)benzamide
CID 20796159
5-fluoro-N-(1-phenylprop-2-ynyl)-2-(quinolin-8-ylsulfonylamino)benzamide;5-methoxy-N-[(1S)-1-phenylpropyl]-2-(pyridin-2-ylsulfonylamino)benzamide;5-methoxy-N-(1-phenylprop-2-ynyl)-2-(quinolin-8-ylsulfonylamino)benzamide;N-[(1S)-1-phenylpropyl]-2-(pyridin-2-ylsulfonylamino)benzamide;N-(1-phenylprop-2-ynyl)-2-(quinolin-8-ylsulfonylamino)benzamide
CID 158914086
5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide
CID 163644939
5-fluoro-2-(quinolin-8-ylsulfonylamino)benzoic acid
CID 22398672
4-fluoro-N-[(1S)-1-phenylpropyl]benzamide
CID 781115
2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 11646686
3-methoxy-N-[(1S)-1-phenylpropyl]naphthalene-2-carboxamide
CID 92675789
N-(1-phenylpropyl)pyridine-2-carboxamide
CID 5305559
naphthalen-1-ylsulfonyl(quinolin-8-yl)azanide;zinc
CID 22974317
N-(1-phenylethyl)quinoline-8-carboxamide
CID 51180563

Frequently Asked Questions

What is the IUPAC name of sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide?
The IUPAC name of sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide (CID 24852044) is sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide.
What is the SMILES notation for sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide?
The canonical SMILES for sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide is CC[C@H](NC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cccc2cccnc12)c1ccccc1.[Na+].
What is the InChIKey of sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide?
The InChIKey is USXOYRFFKSZUAN-BOXHHOBZSA-M. The full InChI is InChI=1S/C25H22FN3O3S.Na/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23;/h3-16,21H,2H2,1H3,(H2,28,29,30);/q;+1/p-1/t21-;/m0./s1.
What are the key properties of sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide?
sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide has a molecular weight of 485.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide is sourced from PubChem (CID 24852044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).