7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten

C76H92Br4FN6O21S4W- — CID 161055015

IUPAC7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(Br)cccc32)ccc1OC.CCOc1cc([C@H](Cc2cccc(Br)c2N)CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](Cc2cccc(Br)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.O=[N+]([O-])c1c(F)cccc1Br.[CH3-].[W]
InChIInChI=1S/C19H21BrN2O5S.C19H22BrNO6S.C19H24BrNO4S.C12H19NO4S.C6H3BrFNO2.CH3.W/c1-4-27-17-10-12(8-9-16(17)26-2)15(11-28(3,24)25)22-14-7-5-6-13(20)18(14)21-19(22)23;1-4-27-18-11-13(8-9-17(18)26-2)15(12-28(3,24)25)10-14-6-5-7-16(20)19(14)21(22)23;1-4-25-18-11-13(8-9-17(18)24-2)15(12-26(3,22)23)10-14-6-5-7-16(20)19(14)21;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;7-4-2-1-3-5(8)6(4)9(10)11;;/h5-10,15H,4,11H2,1-3H3,(H,21,23);5-9,11,15H,4,10,12H2,1-3H3;5-9,11,15H,4,10,12,21H2,1-3H3;5-7,10H,4,8,13H2,1-3H3;1-3H;1H3;/q;;;;;-1;/t3*15-;10-;;;/m1111.../s1
InChIKeyJNBWHBUVMFDHOC-SYIQWIBBSA-N
MW2076.31 g/mol
LogP15.16
Rot. Bonds31

About 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten

7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten (PubChem CID 161055015) has the molecular formula C76H92Br4FN6O21S4W- and a molecular weight of 2076.31 g/mol. Its IUPAC name is 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten.

Molecular Properties

Compound Name7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten
PubChem CID161055015
Molecular FormulaC76H92Br4FN6O21S4W-
Molecular Weight2076.31 g/mol
Exact Mass2071.14
IUPAC Name7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(Br)cccc32)ccc1OC.CCOc1cc([C@H](Cc2cccc(Br)c2N)CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](Cc2cccc(Br)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.O=[N+]([O-])c1c(F)cccc1Br.[CH3-].[W]
InChIInChI=1S/C19H21BrN2O5S.C19H22BrNO6S.C19H24BrNO4S.C12H19NO4S.C6H3BrFNO2.CH3.W/c1-4-27-17-10-12(8-9-16(17)26-2)15(11-28(3,24)25)22-14-7-5-6-13(20)18(14)21-19(22)23;1-4-27-18-11-13(8-9-17(18)26-2)15(12-28(3,24)25)10-14-6-5-7-16(20)19(14)21(22)23;1-4-25-18-11-13(8-9-17(18)24-2)15(12-26(3,22)23)10-14-6-5-7-16(20)19(14)21;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;7-4-2-1-3-5(8)6(4)9(10)11;;/h5-10,15H,4,11H2,1-3H3,(H,21,23);5-9,11,15H,4,10,12H2,1-3H3;5-9,11,15H,4,10,12,21H2,1-3H3;5-7,10H,4,8,13H2,1-3H3;1-3H;1H3;/q;;;;;-1;/t3*15-;10-;;;/m1111.../s1
InChIKeyJNBWHBUVMFDHOC-SYIQWIBBSA-N
XLogP15.16
TPSA386.51 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.31
LogP ≤ 515.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten with MolForge

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Related Compounds

carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten
CID 161108639
5-bromo-1,2-difluoro-3-nitrobenzene;6-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-fluoro-1H-benzimidazol-2-one;5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-fluoroaniline;5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-1-fluoro-3-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten
CID 157292538
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
CID 138734072
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138734019
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one
CID 139306714
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-hydroxyphenyl)-1H-benzimidazol-2-one
CID 142292004
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one
CID 138732673
6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
CID 138733638
2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
CID 162038961
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one
CID 138735583
2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene
CID 159981976

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten?
The IUPAC name of 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten (CID 161055015) is 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten.
What is the SMILES notation for 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten?
The canonical SMILES for 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(Br)cccc32)ccc1OC.CCOc1cc([C@H](Cc2cccc(Br)c2N)CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](Cc2cccc(Br)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.O=[N+]([O-])c1c(F)cccc1Br.[CH3-].[W].
What is the InChIKey of 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten?
The InChIKey is JNBWHBUVMFDHOC-SYIQWIBBSA-N. The full InChI is InChI=1S/C19H21BrN2O5S.C19H22BrNO6S.C19H24BrNO4S.C12H19NO4S.C6H3BrFNO2.CH3.W/c1-4-27-17-10-12(8-9-16(17)26-2)15(11-28(3,24)25)22-14-7-5-6-13(20)18(14)21-19(22)23;1-4-27-18-11-13(8-9-17(18)26-2)15(12-28(3,24)25)10-14-6-5-7-16(20)19(14)21(22)23;1-4-25-18-11-13(8-9-17(18)24-2)15(12-26(3,22)23)10-14-6-5-7-16(20)19(14)21;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;7-4-2-1-3-5(8)6(4)9(10)11;;/h5-10,15H,4,11H2,1-3H3,(H,21,23);5-9,11,15H,4,10,12H2,1-3H3;5-9,11,15H,4,10,12,21H2,1-3H3;5-7,10H,4,8,13H2,1-3H3;1-3H;1H3;/q;;;;;-1;/t3*15-;10-;;;/m1111.../s1.
What are the key properties of 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten?
7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten has a molecular weight of 2076.31 g/mol, XLogP of 15.16, 31 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten is sourced from PubChem (CID 161055015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).