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

C40H44N4O14S6 — CID 54286535

IUPAC5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCSc1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(SCC)c(S(=O)(=O)N5CCOCC5)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C40H44N4O14S6/c1-3-59-33-13-9-29(23-37(33)61(47,48)43-15-19-57-20-16-43)39(45)41-31-11-7-27(35(25-31)63(51,52)53)5-6-28-8-12-32(26-36(28)64(54,55)56)42-40(46)30-10-14-34(60-4-2)38(24-30)62(49,50)44-17-21-58-22-18-44/h5-14,23-26H,3-4,15-22H2,1-2H3,(H,41,45)(H,42,46)(H,51,52,53)(H,54,55,56)
InChIKeyRUMSQMFFDUGUAI-UHFFFAOYSA-N
MW997.21 g/mol
LogP5.12
Rot. Bonds16

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

5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 54286535) has the molecular formula C40H44N4O14S6 and a molecular weight of 997.21 g/mol. Its IUPAC name is 5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID54286535
Molecular FormulaC40H44N4O14S6
Molecular Weight997.21 g/mol
Exact Mass996.12
IUPAC Name5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCSc1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(SCC)c(S(=O)(=O)N5CCOCC5)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C40H44N4O14S6/c1-3-59-33-13-9-29(23-37(33)61(47,48)43-15-19-57-20-16-43)39(45)41-31-11-7-27(35(25-31)63(51,52)53)5-6-28-8-12-32(26-36(28)64(54,55)56)42-40(46)30-10-14-34(60-4-2)38(24-30)62(49,50)44-17-21-58-22-18-44/h5-14,23-26H,3-4,15-22H2,1-2H3,(H,41,45)(H,42,46)(H,51,52,53)(H,54,55,56)
InChIKeyRUMSQMFFDUGUAI-UHFFFAOYSA-N
XLogP5.12
TPSA260.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.21
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-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
4-ethyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 43058965
5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid
CID 22629046
methyl 4-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 30839746
4-ethyl-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 18158878
4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838356
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 7929134
4-chloro-N-(4-methylsulfanylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26725964
3-benzamido-4-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 55631501
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-4-propylbenzamide
CID 47718513

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 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) is 5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CCSc1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(SCC)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-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is RUMSQMFFDUGUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O14S6/c1-3-59-33-13-9-29(23-37(33)61(47,48)43-15-19-57-20-16-43)39(45)41-31-11-7-27(35(25-31)63(51,52)53)5-6-28-8-12-32(26-36(28)64(54,55)56)42-40(46)30-10-14-34(60-4-2)38(24-30)62(49,50)44-17-21-58-22-18-44/h5-14,23-26H,3-4,15-22H2,1-2H3,(H,41,45)(H,42,46)(H,51,52,53)(H,54,55,56).
What are the key properties of 5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 997.21 g/mol, XLogP of 5.12, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(4-ethylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 54286535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).