sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate

C19H20N3NaO5S — CID 23714074

IUPACsodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate
SMILESC=CC(=O)NCCCCOc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C19H21N3O5S.Na/c1-2-19(23)20-13-3-4-14-27-17-9-5-15(6-10-17)21-22-16-7-11-18(12-8-16)28(24,25)26;/h2,5-12H,1,3-4,13-14H2,(H,20,23)(H,24,25,26);/q;+1/p-1/b22-21+;
InChIKeyAIYPDUGYUFHHMT-QUABFQRHSA-M
MW425.44 g/mol
LogP0.47
Rot. Bonds10

About sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate

sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate (PubChem CID 23714074) has the molecular formula C19H20N3NaO5S and a molecular weight of 425.44 g/mol. Its IUPAC name is sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate
PubChem CID23714074
Molecular FormulaC19H20N3NaO5S
Molecular Weight425.44 g/mol
Exact Mass425.10
IUPAC Namesodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate
SMILESC=CC(=O)NCCCCOc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C19H21N3O5S.Na/c1-2-19(23)20-13-3-4-14-27-17-9-5-15(6-10-17)21-22-16-7-11-18(12-8-16)28(24,25)26;/h2,5-12H,1,3-4,13-14H2,(H,20,23)(H,24,25,26);/q;+1/p-1/b22-21+;
InChIKeyAIYPDUGYUFHHMT-QUABFQRHSA-M
XLogP0.47
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 50.47
H-Bond Donors ≤ 51
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate 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

sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate
CID 23714078
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040
sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate
CID 23714088
sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid
CID 173387108
sodium 4-(11-carboxyundecoxy)benzenesulfonate
CID 154729596
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
CID 101498124
sodium 4-undecoxybenzenesulfonate
CID 139816425
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
4-[(4-hex-5-enoxyphenyl)diazenyl]benzoic acid
CID 102225423
methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 20615391

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate (CID 23714074) is sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate is C=CC(=O)NCCCCOc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate?
The InChIKey is AIYPDUGYUFHHMT-QUABFQRHSA-M. The full InChI is InChI=1S/C19H21N3O5S.Na/c1-2-19(23)20-13-3-4-14-27-17-9-5-15(6-10-17)21-22-16-7-11-18(12-8-16)28(24,25)26;/h2,5-12H,1,3-4,13-14H2,(H,20,23)(H,24,25,26);/q;+1/p-1/b22-21+;.
What are the key properties of sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate?
sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate has a molecular weight of 425.44 g/mol, XLogP of 0.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 23714074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).