bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride

C111H112ClFN12O12S2 — CID 160824363

IUPACbis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccc(NC(=O)Cc2ccc(C[NH+](Cc3ccccc3)Cc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)cc2)cc1.O=C(Cc1ccc(C[NH+](Cc2ccccc2)Cc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)Nc1ccccc1.O=C(Cc1ccc(C[NH+](Cc2ccccc2)Cc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)Nc1ccccc1.[Cl-]
InChIInChI=1S/C37H35FN4O2.2C36H34N4O2.2CH4O3S.ClH/c1-27-7-17-33(18-8-27)39-36(43)23-28-9-11-30(12-10-28)25-42(24-29-5-3-2-4-6-29)26-31-13-19-34(20-14-31)40-37(44)41-35-21-15-32(38)16-22-35;2*41-35(37-32-12-6-2-7-13-32)24-28-16-18-30(19-17-28)26-40(25-29-10-4-1-5-11-29)27-31-20-22-34(23-21-31)39-36(42)38-33-14-8-3-9-15-33;2*1-5(2,3)4;/h2-22H,23-26H2,1H3,(H,39,43)(H2,40,41,44);2*1-23H,24-27H2,(H,37,41)(H2,38,39,42);2*1H3,(H,2,3,4);1H
InChIKeyDTBLWILFYHBYHO-UHFFFAOYSA-N
MW1924.77 g/mol
LogP14.67
Rot. Bonds33

About bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride

bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride (PubChem CID 160824363) has the molecular formula C111H112ClFN12O12S2 and a molecular weight of 1924.77 g/mol. Its IUPAC name is bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride.

Molecular Properties

Compound Namebis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride
PubChem CID160824363
Molecular FormulaC111H112ClFN12O12S2
Molecular Weight1924.77 g/mol
Exact Mass1922.76
IUPAC Namebis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccc(NC(=O)Cc2ccc(C[NH+](Cc3ccccc3)Cc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)cc2)cc1.O=C(Cc1ccc(C[NH+](Cc2ccccc2)Cc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)Nc1ccccc1.O=C(Cc1ccc(C[NH+](Cc2ccccc2)Cc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)Nc1ccccc1.[Cl-]
InChIInChI=1S/C37H35FN4O2.2C36H34N4O2.2CH4O3S.ClH/c1-27-7-17-33(18-8-27)39-36(43)23-28-9-11-30(12-10-28)25-42(24-29-5-3-2-4-6-29)26-31-13-19-34(20-14-31)40-37(44)41-35-21-15-32(38)16-22-35;2*41-35(37-32-12-6-2-7-13-32)24-28-16-18-30(19-17-28)26-40(25-29-10-4-1-5-11-29)27-31-20-22-34(23-21-31)39-36(42)38-33-14-8-3-9-15-33;2*1-5(2,3)4;/h2-22H,23-26H2,1H3,(H,39,43)(H2,40,41,44);2*1-23H,24-27H2,(H,37,41)(H2,38,39,42);2*1H3,(H,2,3,4);1H
InChIKeyDTBLWILFYHBYHO-UHFFFAOYSA-N
XLogP14.67
TPSA338.41 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001924.77
LogP ≤ 514.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride with MolForge

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Related Compounds

benzyl-bis[[4-(phenylcarbamoylamino)phenyl]methyl]azanium chloride
CID 118062709
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
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2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(4-methylphenyl)acetamide
CID 27228794
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)acetamide
CID 28580249
2-[4-[(4-fluorophenyl)methylamino]phenyl]-N-phenylacetamide
CID 42852473
2-(4-fluorophenyl)-N-[2-(4-methylanilino)phenyl]acetamide
CID 108767260
2-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-(4-methylphenyl)acetamide
CID 100787567
N-[4-(acetylsulfamoyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 3379076
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenoxyphenyl)acetamide
CID 126068032
N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 894224
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9452229
2-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 47248811

Frequently Asked Questions

What is the IUPAC name of bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride?
The IUPAC name of bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride (CID 160824363) is bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride.
What is the SMILES notation for bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride?
The canonical SMILES for bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride is CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccc(NC(=O)Cc2ccc(C[NH+](Cc3ccccc3)Cc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)cc2)cc1.O=C(Cc1ccc(C[NH+](Cc2ccccc2)Cc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)Nc1ccccc1.O=C(Cc1ccc(C[NH+](Cc2ccccc2)Cc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)Nc1ccccc1.[Cl-].
What is the InChIKey of bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride?
The InChIKey is DTBLWILFYHBYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O2.2C36H34N4O2.2CH4O3S.ClH/c1-27-7-17-33(18-8-27)39-36(43)23-28-9-11-30(12-10-28)25-42(24-29-5-3-2-4-6-29)26-31-13-19-34(20-14-31)40-37(44)41-35-21-15-32(38)16-22-35;2*41-35(37-32-12-6-2-7-13-32)24-28-16-18-30(19-17-28)26-40(25-29-10-4-1-5-11-29)27-31-20-22-34(23-21-31)39-36(42)38-33-14-8-3-9-15-33;2*1-5(2,3)4;/h2-22H,23-26H2,1H3,(H,39,43)(H2,40,41,44);2*1-23H,24-27H2,(H,37,41)(H2,38,39,42);2*1H3,(H,2,3,4);1H.
What are the key properties of bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride?
bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride has a molecular weight of 1924.77 g/mol, XLogP of 14.67, 33 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-(2-anilino-2-oxoethyl)phenyl]methyl-benzyl-[[4-(phenylcarbamoylamino)phenyl]methyl]azanium);benzyl-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]-[[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]methyl]azanium;methanesulfonate;chloride is sourced from PubChem (CID 160824363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).