5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C42H50N6O16S4 — CID 54557943

IUPAC5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCOCCNc1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(NCCOC)c(S(=O)(=O)N5CCOCC5)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C42H50N6O16S4/c1-61-19-13-43-35-11-7-31(25-39(35)65(51,52)47-15-21-63-22-16-47)41(49)45-33-9-5-29(37(27-33)67(55,56)57)3-4-30-6-10-34(28-38(30)68(58,59)60)46-42(50)32-8-12-36(44-14-20-62-2)40(26-32)66(53,54)48-17-23-64-24-18-48/h3-12,25-28,43-44H,13-24H2,1-2H3,(H,45,49)(H,46,50)(H,55,56,57)(H,58,59,60)
InChIKeyZOMIZVAWBSYFDD-UHFFFAOYSA-N
MW1023.16 g/mol
LogP3.01
Rot. Bonds20

About 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 54557943) has the molecular formula C42H50N6O16S4 and a molecular weight of 1023.16 g/mol. Its IUPAC name is 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID54557943
Molecular FormulaC42H50N6O16S4
Molecular Weight1023.16 g/mol
Exact Mass1022.22
IUPAC Name5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCOCCNc1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(NCCOC)c(S(=O)(=O)N5CCOCC5)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C42H50N6O16S4/c1-61-19-13-43-35-11-7-31(25-39(35)65(51,52)47-15-21-63-22-16-47)41(49)45-33-9-5-29(37(27-33)67(55,56)57)3-4-30-6-10-34(28-38(30)68(58,59)60)46-42(50)32-8-12-36(44-14-20-62-2)40(26-32)66(53,54)48-17-23-64-24-18-48/h3-12,25-28,43-44H,13-24H2,1-2H3,(H,45,49)(H,46,50)(H,55,56,57)(H,58,59,60)
InChIKeyZOMIZVAWBSYFDD-UHFFFAOYSA-N
XLogP3.01
TPSA302.68 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.16
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 22629000
5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54286535
5-[[4-methoxy-3-(2-morpholin-4-ylethylsulfamoyl)benzoyl]amino]-2-[2-[4-[[4-methoxy-3-(2-morpholin-4-ylethylsulfamoyl)benzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54426454
3-benzamido-4-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 55631501
N-[3-(methoxymethyl)phenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 32638427
methyl 4-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 30839746
N-(3-chloro-4-methoxyphenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 18892295
4-methoxy-N-(2-methoxyethyl)-3-morpholin-4-ylsulfonylbenzamide
CID 18892275
3-(methoxymethyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 9322729
3-fluoro-4-methoxy-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 25438460
4-methoxy-N-(4-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2664930
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 7929134

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 54557943) is 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is COCCNc1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(NCCOC)c(S(=O)(=O)N5CCOCC5)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is ZOMIZVAWBSYFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O16S4/c1-61-19-13-43-35-11-7-31(25-39(35)65(51,52)47-15-21-63-22-16-47)41(49)45-33-9-5-29(37(27-33)67(55,56)57)3-4-30-6-10-34(28-38(30)68(58,59)60)46-42(50)32-8-12-36(44-14-20-62-2)40(26-32)66(53,54)48-17-23-64-24-18-48/h3-12,25-28,43-44H,13-24H2,1-2H3,(H,45,49)(H,46,50)(H,55,56,57)(H,58,59,60).
What are the key properties of 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1023.16 g/mol, XLogP of 3.01, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-[2-[4-[[4-(2-methoxyethylamino)-3-morpholin-4-ylsulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 54557943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).