N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide

C23H23N5O3S — CID 2101695

IUPACN-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1
InChIInChI=1S/C23H23N5O3S/c1-15(29)25-17-10-12-18(13-11-17)32(30,31)21(14-24)22-23(26-16-6-2-3-7-16)28-20-9-5-4-8-19(20)27-22/h4-5,8-13,16,21H,2-3,6-7H2,1H3,(H,25,29)(H,26,28)/t21-/m1/s1
InChIKeyIPAVKGOGHHBRHQ-OAQYLSRUSA-N
MW449.54 g/mol
LogP3.98
Rot. Bonds6

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

N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide (PubChem CID 2101695) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
PubChem CID2101695
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1
InChIInChI=1S/C23H23N5O3S/c1-15(29)25-17-10-12-18(13-11-17)32(30,31)21(14-24)22-23(26-16-6-2-3-7-16)28-20-9-5-4-8-19(20)27-22/h4-5,8-13,16,21H,2-3,6-7H2,1H3,(H,25,29)(H,26,28)/t21-/m1/s1
InChIKeyIPAVKGOGHHBRHQ-OAQYLSRUSA-N
XLogP3.98
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.98
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-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2161095
N-[4-[(R)-cyano-[3-(2,4-dichlorophenoxy)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2427900
N-[4-[[4-(cyclopentylamino)phenyl]sulfamoyl]phenyl]acetamide
CID 112980678
2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958407
N-[3-(cyclopentylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 7456715
2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile
CID 42958388
2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958409
N-[4-[[3-(4-methylanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 1241528
N-[4-[[3-(2-hydroxyethylamino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 25038629
N-[4-[(3-propoxyquinoxalin-2-yl)sulfamoyl]phenyl]acetamide
CID 7693406

Frequently Asked Questions

What is the IUPAC name of N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide (CID 2101695) is N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1.
What is the InChIKey of N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The InChIKey is IPAVKGOGHHBRHQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-15(29)25-17-10-12-18(13-11-17)32(30,31)21(14-24)22-23(26-16-6-2-3-7-16)28-20-9-5-4-8-19(20)27-22/h4-5,8-13,16,21H,2-3,6-7H2,1H3,(H,25,29)(H,26,28)/t21-/m1/s1.
What are the key properties of N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide has a molecular weight of 449.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide is sourced from PubChem (CID 2101695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).