2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C78H84F6N10O13S2 — CID 162187600

IUPAC2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCC=O)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccccc3)CC2)cc1.O=C(Nc1nc2cc(CN3CCNCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H42F3N5O6S.C26H24F3N5O.C13H18O6S/c1-29-10-13-34(14-11-29)54(49,50)53-25-24-52-23-22-51-21-20-45-16-18-46(19-17-45)28-30-12-15-36-35(26-30)43-38(47(36)33-8-3-2-4-9-33)44-37(48)31-6-5-7-32(27-31)39(40,41)42;27-26(28,29)20-6-4-5-19(16-20)24(35)32-25-31-22-15-18(17-33-13-11-30-12-14-33)9-10-23(22)34(25)21-7-2-1-3-8-21;1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14/h2-15,26-27H,16-25,28H2,1H3,(H,43,44,48);1-10,15-16,30H,11-14,17H2,(H,31,32,35);2-6H,7-11H2,1H3
InChIKeyZPWBTUSGQZHTMS-UHFFFAOYSA-N
MW1547.71 g/mol
LogP11.80
Rot. Bonds31

About 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 162187600) has the molecular formula C78H84F6N10O13S2 and a molecular weight of 1547.71 g/mol. Its IUPAC name is 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID162187600
Molecular FormulaC78H84F6N10O13S2
Molecular Weight1547.71 g/mol
Exact Mass1546.56
IUPAC Name2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCC=O)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccccc3)CC2)cc1.O=C(Nc1nc2cc(CN3CCNCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H42F3N5O6S.C26H24F3N5O.C13H18O6S/c1-29-10-13-34(14-11-29)54(49,50)53-25-24-52-23-22-51-21-20-45-16-18-46(19-17-45)28-30-12-15-36-35(26-30)43-38(47(36)33-8-3-2-4-9-33)44-37(48)31-6-5-7-32(27-31)39(40,41)42;27-26(28,29)20-6-4-5-19(16-20)24(35)32-25-31-22-15-18(17-33-13-11-30-12-14-33)9-10-23(22)34(25)21-7-2-1-3-8-21;1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14/h2-15,26-27H,16-25,28H2,1H3,(H,43,44,48);1-10,15-16,30H,11-14,17H2,(H,31,32,35);2-6H,7-11H2,1H3
InChIKeyZPWBTUSGQZHTMS-UHFFFAOYSA-N
XLogP11.80
TPSA256.32 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001547.71
LogP ≤ 511.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid
CID 138620601
N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138656810
N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138620549
N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138657144
N-[1-(3-aminophenyl)-5-ethylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118118132
ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 177054832
N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(4-hydroxycyclohexyl)-5-(2-piperidin-1-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[7-hydroxy-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 160647360
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72699742
ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 138657003
(2-amino-1-phenylbenzimidazol-5-yl)methanol;methane;methyl 4-aminobutanoate;N-[5-[(2-oxopyrrolidin-1-yl)methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid;3-(trifluoromethyl)benzoic acid;hydrochloride
CID 159046021
3-(fluoromethyl)-N-[1-(3-fluorophenyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide
CID 70947971
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
CID 142596998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 162187600) is 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCC=O)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccccc3)CC2)cc1.O=C(Nc1nc2cc(CN3CCNCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is ZPWBTUSGQZHTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N5O6S.C26H24F3N5O.C13H18O6S/c1-29-10-13-34(14-11-29)54(49,50)53-25-24-52-23-22-51-21-20-45-16-18-46(19-17-45)28-30-12-15-36-35(26-30)43-38(47(36)33-8-3-2-4-9-33)44-37(48)31-6-5-7-32(27-31)39(40,41)42;27-26(28,29)20-6-4-5-19(16-20)24(35)32-25-31-22-15-18(17-33-13-11-30-12-14-33)9-10-23(22)34(25)21-7-2-1-3-8-21;1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14/h2-15,26-27H,16-25,28H2,1H3,(H,43,44,48);1-10,15-16,30H,11-14,17H2,(H,31,32,35);2-6H,7-11H2,1H3.
What are the key properties of 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 1547.71 g/mol, XLogP of 11.80, 31 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162187600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).