3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid

C18H22N4O5S — CID 166683031

IUPAC3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
SMILESCc1cc(C(N)=O)ccc1/N=N/c1cc(OCCCS(=O)(=O)O)c(N)cc1C
InChIInChI=1S/C18H22N4O5S/c1-11-8-13(18(20)23)4-5-15(11)21-22-16-10-17(14(19)9-12(16)2)27-6-3-7-28(24,25)26/h4-5,8-10H,3,6-7,19H2,1-2H3,(H2,20,23)(H,24,25,26)/b22-21+
InChIKeyBMTRWTBZQCIVBM-QURGRASLSA-N
MW406.46 g/mol
LogP3.06
Rot. Bonds8

About 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid

3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid (PubChem CID 166683031) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
PubChem CID166683031
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
SMILESCc1cc(C(N)=O)ccc1/N=N/c1cc(OCCCS(=O)(=O)O)c(N)cc1C
InChIInChI=1S/C18H22N4O5S/c1-11-8-13(18(20)23)4-5-15(11)21-22-16-10-17(14(19)9-12(16)2)27-6-3-7-28(24,25)26/h4-5,8-10H,3,6-7,19H2,1-2H3,(H2,20,23)(H,24,25,26)/b22-21+
InChIKeyBMTRWTBZQCIVBM-QURGRASLSA-N
XLogP3.06
TPSA157.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
CID 58203236
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681
3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
CID 166683118
3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide
CID 161244887
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 158421445
3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid
CID 130264024
7-[[4-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoyl]amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 144937665
3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid
CID 134461882
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid
CID 175983219
3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide
CID 159722589
6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
CID 145189836

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid (CID 166683031) is 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid is Cc1cc(C(N)=O)ccc1/N=N/c1cc(OCCCS(=O)(=O)O)c(N)cc1C.
What is the InChIKey of 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?
The InChIKey is BMTRWTBZQCIVBM-QURGRASLSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-11-8-13(18(20)23)4-5-15(11)21-22-16-10-17(14(19)9-12(16)2)27-6-3-7-28(24,25)26/h4-5,8-10H,3,6-7,19H2,1-2H3,(H2,20,23)(H,24,25,26)/b22-21+.
What are the key properties of 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?
3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid has a molecular weight of 406.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 166683031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).