(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile

C20H17FN4O3S — CID 2003282

IUPAC(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
SMILESN#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O3S/c21-14-5-7-15(8-6-14)29(26,27)18(13-22)19-20(25-9-11-28-12-10-25)24-17-4-2-1-3-16(17)23-19/h1-8,18H,9-12H2/t18-/m1/s1
InChIKeyIUBZXQAMGOUFJM-GOSISDBHSA-N
MW412.45 g/mol
LogP2.64
Rot. Bonds4

About (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile

(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile (PubChem CID 2003282) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
PubChem CID2003282
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
SMILESN#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O3S/c21-14-5-7-15(8-6-14)29(26,27)18(13-22)19-20(25-9-11-28-12-10-25)24-17-4-2-1-3-16(17)23-19/h1-8,18H,9-12H2/t18-/m1/s1
InChIKeyIUBZXQAMGOUFJM-GOSISDBHSA-N
XLogP2.64
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The IUPAC name of (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile (CID 2003282) is (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The canonical SMILES for (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile is N#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The InChIKey is IUBZXQAMGOUFJM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c21-14-5-7-15(8-6-14)29(26,27)18(13-22)19-20(25-9-11-28-12-10-25)24-17-4-2-1-3-16(17)23-19/h1-8,18H,9-12H2/t18-/m1/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile has a molecular weight of 412.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 2003282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).