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

C36H38N4O14S4 — CID 22629046

IUPAC5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid
SMILESO=C(Nc1ccc(CCc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C36H38N4O14S4/c41-35(27-3-1-5-31(21-27)55(43,44)39-13-17-53-18-14-39)37-29-11-9-25(33(23-29)57(47,48)49)7-8-26-10-12-30(24-34(26)58(50,51)52)38-36(42)28-4-2-6-32(22-28)56(45,46)40-15-19-54-20-16-40/h1-6,9-12,21-24H,7-8,13-20H2,(H,37,41)(H,38,42)(H,47,48,49)(H,50,51,52)
InChIKeyZUJNDLUEXVEQAE-UHFFFAOYSA-N
MW878.98 g/mol
LogP2.51
Rot. Bonds13

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

5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid (PubChem CID 22629046) has the molecular formula C36H38N4O14S4 and a molecular weight of 878.98 g/mol. Its IUPAC name is 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid
PubChem CID22629046
Molecular FormulaC36H38N4O14S4
Molecular Weight878.98 g/mol
Exact Mass878.13
IUPAC Name5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid
SMILESO=C(Nc1ccc(CCc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C36H38N4O14S4/c41-35(27-3-1-5-31(21-27)55(43,44)39-13-17-53-18-14-39)37-29-11-9-25(33(23-29)57(47,48)49)7-8-26-10-12-30(24-34(26)58(50,51)52)38-36(42)28-4-2-6-32(22-28)56(45,46)40-15-19-54-20-16-40/h1-6,9-12,21-24H,7-8,13-20H2,(H,37,41)(H,38,42)(H,47,48,49)(H,50,51,52)
InChIKeyZUJNDLUEXVEQAE-UHFFFAOYSA-N
XLogP2.51
TPSA260.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.98
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081958
N-(4-acetylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081959
N-(3,5-difluorophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 17016205
N-(4-bromo-3-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2710113
N-[4-(diethylamino)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2665791
3-iodo-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 42991896
N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3876416
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2713360
N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30857520
2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]acetic acid
CID 24691198
N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide
CID 123184223
propyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 18209204

Frequently Asked Questions

What is the IUPAC name of 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid?
The IUPAC name of 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid (CID 22629046) is 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid?
The canonical SMILES for 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid is O=C(Nc1ccc(CCc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid?
The InChIKey is ZUJNDLUEXVEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O14S4/c41-35(27-3-1-5-31(21-27)55(43,44)39-13-17-53-18-14-39)37-29-11-9-25(33(23-29)57(47,48)49)7-8-26-10-12-30(24-34(26)58(50,51)52)38-36(42)28-4-2-6-32(22-28)56(45,46)40-15-19-54-20-16-40/h1-6,9-12,21-24H,7-8,13-20H2,(H,37,41)(H,38,42)(H,47,48,49)(H,50,51,52).
What are the key properties of 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid?
5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid has a molecular weight of 878.98 g/mol, XLogP of 2.51, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid is sourced from PubChem (CID 22629046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).