methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine

C59H66BrN11O12S3 — CID 157414839

IUPACmethyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine
SMILESCN(C)CCN(C)C.CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)S(C)(=O)=O.CNS(C)(=O)=O.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N(C)S(C)(=O)=O)nc2c1
InChIInChI=1S/C18H17N3O4S.C17H15N3O4S.C16H11BrN2O2.C6H16N2.C2H7NO2S/c1-21(26(3,23)24)17-16(12-7-5-4-6-8-12)19-14-10-9-13(18(22)25-2)11-15(14)20-17;1-20(25(2,23)24)16-15(11-6-4-3-5-7-11)18-13-9-8-12(17(21)22)10-14(13)19-16;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-7(2)5-6-8(3)4;1-3-6(2,4)5/h4-11H,1-3H3;3-10H,1-2H3,(H,21,22);2-9H,1H3;5-6H2,1-4H3;3H,1-2H3
InChIKeyBOSJRNPPWZWWBM-UHFFFAOYSA-N
MW1297.35 g/mol
LogP7.99
Rot. Bonds14

About methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine

methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine (PubChem CID 157414839) has the molecular formula C59H66BrN11O12S3 and a molecular weight of 1297.35 g/mol. Its IUPAC name is methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine.

Molecular Properties

Compound Namemethyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine
PubChem CID157414839
Molecular FormulaC59H66BrN11O12S3
Molecular Weight1297.35 g/mol
Exact Mass1295.32
IUPAC Namemethyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine
SMILESCN(C)CCN(C)C.CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)S(C)(=O)=O.CNS(C)(=O)=O.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N(C)S(C)(=O)=O)nc2c1
InChIInChI=1S/C18H17N3O4S.C17H15N3O4S.C16H11BrN2O2.C6H16N2.C2H7NO2S/c1-21(26(3,23)24)17-16(12-7-5-4-6-8-12)19-14-10-9-13(18(22)25-2)11-15(14)20-17;1-20(25(2,23)24)16-15(11-6-4-3-5-7-11)18-13-9-8-12(17(21)22)10-14(13)19-16;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-7(2)5-6-8(3)4;1-3-6(2,4)5/h4-11H,1-3H3;3-10H,1-2H3,(H,21,22);2-9H,1H3;5-6H2,1-4H3;3H,1-2H3
InChIKeyBOSJRNPPWZWWBM-UHFFFAOYSA-N
XLogP7.99
TPSA294.65 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.35
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine with MolForge

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Related Compounds

2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 157267531
butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane
CID 160778226
sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
CID 158584817
methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67042359
methyl 3-[methyl(propan-2-yl)amino]-2-(3-phenylfuran-2-yl)quinoxaline-6-carboxylate
CID 70665079
3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
methyl 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylate
CID 70664837
methyl 2-phenyl-3-[4-(propan-2-ylsulfonylamino)phenyl]quinoxaline-6-carboxylate
CID 86718142
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
methyl phenazine-2-carboxylate
CID 617185
3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid
CID 123509707
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine?
The IUPAC name of methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine (CID 157414839) is methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine.
What is the SMILES notation for methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine?
The canonical SMILES for methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine is CN(C)CCN(C)C.CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)S(C)(=O)=O.CNS(C)(=O)=O.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N(C)S(C)(=O)=O)nc2c1.
What is the InChIKey of methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine?
The InChIKey is BOSJRNPPWZWWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S.C17H15N3O4S.C16H11BrN2O2.C6H16N2.C2H7NO2S/c1-21(26(3,23)24)17-16(12-7-5-4-6-8-12)19-14-10-9-13(18(22)25-2)11-15(14)20-17;1-20(25(2,23)24)16-15(11-6-4-3-5-7-11)18-13-9-8-12(17(21)22)10-14(13)19-16;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-7(2)5-6-8(3)4;1-3-6(2,4)5/h4-11H,1-3H3;3-10H,1-2H3,(H,21,22);2-9H,1H3;5-6H2,1-4H3;3H,1-2H3.
What are the key properties of methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine?
methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine has a molecular weight of 1297.35 g/mol, XLogP of 7.99, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;N-methylmethanesulfonamide;methyl 3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylate;3-[methyl(methylsulfonyl)amino]-2-phenylquinoxaline-6-carboxylic acid;N,N,N',N'-tetramethylethane-1,2-diamine is sourced from PubChem (CID 157414839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).