4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid

C25H25N5O12S2 — CID 142838596

IUPAC4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid
SMILESCOc1cc(/N=N/C(C(C)=O)C(=O)Nc2cc(C)c(S(=O)(=O)O)cc2OO)c(S(=O)(=O)O)cc1NC(=O)c1ccc(N)cc1
InChIInChI=1S/C25H25N5O12S2/c1-12-8-16(20(42-34)11-21(12)43(35,36)37)28-25(33)23(13(2)31)30-29-18-9-19(41-3)17(10-22(18)44(38,39)40)27-24(32)14-4-6-15(26)7-5-14/h4-11,23,34H,26H2,1-3H3,(H,27,32)(H,28,33)(H,35,36,37)(H,38,39,40)/b30-29+
InChIKeyJOIBVIWBIUZYAX-QVIHXGFCSA-N
MW651.63 g/mol
LogP2.86
Rot. Bonds11

About 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid

4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid (PubChem CID 142838596) has the molecular formula C25H25N5O12S2 and a molecular weight of 651.63 g/mol. Its IUPAC name is 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid
PubChem CID142838596
Molecular FormulaC25H25N5O12S2
Molecular Weight651.63 g/mol
Exact Mass651.09
IUPAC Name4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid
SMILESCOc1cc(/N=N/C(C(C)=O)C(=O)Nc2cc(C)c(S(=O)(=O)O)cc2OO)c(S(=O)(=O)O)cc1NC(=O)c1ccc(N)cc1
InChIInChI=1S/C25H25N5O12S2/c1-12-8-16(20(42-34)11-21(12)43(35,36)37)28-25(33)23(13(2)31)30-29-18-9-19(41-3)17(10-22(18)44(38,39)40)27-24(32)14-4-6-15(26)7-5-14/h4-11,23,34H,26H2,1-3H3,(H,27,32)(H,28,33)(H,35,36,37)(H,38,39,40)/b30-29+
InChIKeyJOIBVIWBIUZYAX-QVIHXGFCSA-N
XLogP2.86
TPSA273.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.63
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid
CID 54063207
5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid
CID 59676339
2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 102438041
disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid
CID 174983328
4-benzamido-2,5-dimethoxybenzenesulfonic acid
CID 102438408
CID 170839222
CID 170839222
ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
CID 142838577
3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586570
5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
CID 3020222
4-chloro-N-(2-chloro-5-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(2-chloro-5-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
CID 170849589
[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt
CID 156595455
4-amino-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)benzamide
CID 5268895

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid?
The IUPAC name of 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid (CID 142838596) is 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid is COc1cc(/N=N/C(C(C)=O)C(=O)Nc2cc(C)c(S(=O)(=O)O)cc2OO)c(S(=O)(=O)O)cc1NC(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid?
The InChIKey is JOIBVIWBIUZYAX-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H25N5O12S2/c1-12-8-16(20(42-34)11-21(12)43(35,36)37)28-25(33)23(13(2)31)30-29-18-9-19(41-3)17(10-22(18)44(38,39)40)27-24(32)14-4-6-15(26)7-5-14/h4-11,23,34H,26H2,1-3H3,(H,27,32)(H,28,33)(H,35,36,37)(H,38,39,40)/b30-29+.
What are the key properties of 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid?
4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid has a molecular weight of 651.63 g/mol, XLogP of 2.86, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 142838596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).