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

C21H21N5O4S — CID 2107167

IUPACN-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCCO)cc1
InChIInChI=1S/C21H21N5O4S/c1-14(28)24-15-7-9-16(10-8-15)31(29,30)19(13-22)20-21(23-11-4-12-27)26-18-6-3-2-5-17(18)25-20/h2-3,5-10,19,27H,4,11-12H2,1H3,(H,23,26)(H,24,28)/t19-/m0/s1
InChIKeyNNAYASCVTJLOSH-IBGZPJMESA-N
MW439.50 g/mol
LogP2.42
Rot. Bonds8

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

N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide (PubChem CID 2107167) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
PubChem CID2107167
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCCO)cc1
InChIInChI=1S/C21H21N5O4S/c1-14(28)24-15-7-9-16(10-8-15)31(29,30)19(13-22)20-21(23-11-4-12-27)26-18-6-3-2-5-17(18)25-20/h2-3,5-10,19,27H,4,11-12H2,1H3,(H,23,26)(H,24,28)/t19-/m0/s1
InChIKeyNNAYASCVTJLOSH-IBGZPJMESA-N
XLogP2.42
TPSA145.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2161095
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-[[3-(2-hydroxyethylamino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 25038629
N-[4-[(R)-cyano-[3-(2,4-dichlorophenoxy)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2427900
N-[4-[[4-(3-hydroxypropylamino)quinazolin-2-yl]amino]phenyl]acetamide
CID 50944617
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
(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 2305772
N-[4-[[3-(dibutylamino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 2297789
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-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide (CID 2107167) is N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCCO)cc1.
What is the InChIKey of N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The InChIKey is NNAYASCVTJLOSH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-14(28)24-15-7-9-16(10-8-15)31(29,30)19(13-22)20-21(23-11-4-12-27)26-18-6-3-2-5-17(18)25-20/h2-3,5-10,19,27H,4,11-12H2,1H3,(H,23,26)(H,24,28)/t19-/m0/s1.
What are the key properties of N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide has a molecular weight of 439.50 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide is sourced from PubChem (CID 2107167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).