2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid

C17H19N3O8S2 — CID 21429677

IUPAC2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
SMILESCN(C)c1ccc(/N=N/c2cc(S(=O)(=O)CCOS(=O)(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C17H19N3O8S2/c1-20(2)13-5-3-12(4-6-13)18-19-16-11-14(7-8-15(16)17(21)22)29(23,24)10-9-28-30(25,26)27/h3-8,11H,9-10H2,1-2H3,(H,21,22)(H,25,26,27)/b19-18+
InChIKeyKUSBSMYYKHAMEF-VHEBQXMUSA-N
MW457.49 g/mol
LogP2.46
Rot. Bonds9

About 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid

2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid (PubChem CID 21429677) has the molecular formula C17H19N3O8S2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
PubChem CID21429677
Molecular FormulaC17H19N3O8S2
Molecular Weight457.49 g/mol
Exact Mass457.06
IUPAC Name2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
SMILESCN(C)c1ccc(/N=N/c2cc(S(=O)(=O)CCOS(=O)(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C17H19N3O8S2/c1-20(2)13-5-3-12(4-6-13)18-19-16-11-14(7-8-15(16)17(21)22)29(23,24)10-9-28-30(25,26)27/h3-8,11H,9-10H2,1-2H3,(H,21,22)(H,25,26,27)/b19-18+
InChIKeyKUSBSMYYKHAMEF-VHEBQXMUSA-N
XLogP2.46
TPSA163.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic 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-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
CID 19020072
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
4-[[3-acetamido-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009121
3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid
CID 154602860
3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 154602873
4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 167289773
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid (CID 21429677) is 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid is CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)CCOS(=O)(=O)O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid?
The InChIKey is KUSBSMYYKHAMEF-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H19N3O8S2/c1-20(2)13-5-3-12(4-6-13)18-19-16-11-14(7-8-15(16)17(21)22)29(23,24)10-9-28-30(25,26)27/h3-8,11H,9-10H2,1-2H3,(H,21,22)(H,25,26,27)/b19-18+.
What are the key properties of 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid?
2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid has a molecular weight of 457.49 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid is sourced from PubChem (CID 21429677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).