tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate

C28H39N5O5S — CID 87055034

IUPACtert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3cccc(S(=O)(=O)N(C)C)c3)cc2N1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H39N5O5S/c1-19-26(34)31(7)24-12-11-21(29-20-9-8-10-23(17-20)39(36,37)30(5)6)18-25(24)33(19)22-13-15-32(16-14-22)27(35)38-28(2,3)4/h8-12,17-19,22,29H,13-16H2,1-7H3/t19-/m1/s1
InChIKeyCYANZBPHEXPHIN-LJQANCHMSA-N
MW557.72 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate (PubChem CID 87055034) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate
PubChem CID87055034
Molecular FormulaC28H39N5O5S
Molecular Weight557.72 g/mol
Exact Mass557.27
IUPAC Nametert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3cccc(S(=O)(=O)N(C)C)c3)cc2N1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H39N5O5S/c1-19-26(34)31(7)24-12-11-21(29-20-9-8-10-23(17-20)39(36,37)30(5)6)18-25(24)33(19)22-13-15-32(16-14-22)27(35)38-28(2,3)4/h8-12,17-19,22,29H,13-16H2,1-7H3/t19-/m1/s1
InChIKeyCYANZBPHEXPHIN-LJQANCHMSA-N
XLogP4.25
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
CID 87055117
tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
CID 87055449
3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide
CID 129202289
[4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate
CID 121454238
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 123759459
4-[(4-cycloheptyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 123268592
tert-butyl 4-[[3-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 55986626
4-cyclopropyl-1,3-dimethyl-2-oxo-N-phenyl-3H-quinoxaline-6-carboxamide
CID 142296605
tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate
CID 25119312
tert-butyl 4-(2-hydroxy-2,3-dihydrobenzimidazol-1-yl)piperidine-1-carboxylate
CID 126544996
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate (CID 87055034) is tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate is C[C@@H]1C(=O)N(C)c2ccc(Nc3cccc(S(=O)(=O)N(C)C)c3)cc2N1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate?
The InChIKey is CYANZBPHEXPHIN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-19-26(34)31(7)24-12-11-21(29-20-9-8-10-23(17-20)39(36,37)30(5)6)18-25(24)33(19)22-13-15-32(16-14-22)27(35)38-28(2,3)4/h8-12,17-19,22,29H,13-16H2,1-7H3/t19-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate has a molecular weight of 557.72 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 87055034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).