N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide

C26H23N5O3S — CID 2161095

IUPACN-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCc2ccccc2)cc1
InChIInChI=1S/C26H23N5O3S/c1-18(32)29-20-11-13-21(14-12-20)35(33,34)24(17-27)25-26(28-16-15-19-7-3-2-4-8-19)31-23-10-6-5-9-22(23)30-25/h2-14,24H,15-16H2,1H3,(H,28,31)(H,29,32)/t24-/m0/s1
InChIKeyARVLCEOHIVJQSD-DEOSSOPVSA-N
MW485.57 g/mol
LogP4.28
Rot. Bonds8

About N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide

N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide (PubChem CID 2161095) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
PubChem CID2161095
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC NameN-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCc2ccccc2)cc1
InChIInChI=1S/C26H23N5O3S/c1-18(32)29-20-11-13-21(14-12-20)35(33,34)24(17-27)25-26(28-16-15-19-7-3-2-4-8-19)31-23-10-6-5-9-22(23)30-25/h2-14,24H,15-16H2,1H3,(H,28,31)(H,29,32)/t24-/m0/s1
InChIKeyARVLCEOHIVJQSD-DEOSSOPVSA-N
XLogP4.28
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 3998468
N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2107167
N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2101695
2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile
CID 42958388
N-[4-[(R)-cyano-[3-(2,4-dichlorophenoxy)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2427900
N-[4-[[3-(2-hydroxyethylamino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 25038629
2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958409
2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958407
3-(4-acetamidophenyl)sulfonyl-N-(2-phenylethyl)propanamide
CID 110410830
N-[3-[2-[4-(hydroxymethyl)phenyl]ethylamino]quinoxalin-2-yl]benzenesulfonamide
CID 133434691
N-[1-[3-[(4-acetamidophenyl)sulfonylamino]quinoxalin-2-yl]-4-pyridinylidene]benzamide
CID 2026117
N-[4-[[3-(4-methylanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 1241528

Frequently Asked Questions

What is the IUPAC name of N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide (CID 2161095) is N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCc2ccccc2)cc1.
What is the InChIKey of N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The InChIKey is ARVLCEOHIVJQSD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-18(32)29-20-11-13-21(14-12-20)35(33,34)24(17-27)25-26(28-16-15-19-7-3-2-4-8-19)31-23-10-6-5-9-22(23)30-25/h2-14,24H,15-16H2,1H3,(H,28,31)(H,29,32)/t24-/m0/s1.
What are the key properties of N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide is sourced from PubChem (CID 2161095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).