2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate

C19H21N3O4S — CID 19020072

IUPAC2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
SMILESC=CC(=O)OCCS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H21N3O4S/c1-4-19(23)26-13-14-27(24,25)18-11-7-16(8-12-18)21-20-15-5-9-17(10-6-15)22(2)3/h4-12H,1,13-14H2,2-3H3/b21-20+
InChIKeyRYRDTNJNRYNGEY-QZQOTICOSA-N
MW387.46 g/mol
LogP3.67
Rot. Bonds8

About 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate

2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate (PubChem CID 19020072) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
PubChem CID19020072
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
SMILESC=CC(=O)OCCS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H21N3O4S/c1-4-19(23)26-13-14-27(24,25)18-11-7-16(8-12-18)21-20-15-5-9-17(10-6-15)22(2)3/h4-12H,1,13-14H2,2-3H3/b21-20+
InChIKeyRYRDTNJNRYNGEY-QZQOTICOSA-N
XLogP3.67
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate?
The IUPAC name of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate (CID 19020072) is 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate?
The canonical SMILES for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate is C=CC(=O)OCCS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate?
The InChIKey is RYRDTNJNRYNGEY-QZQOTICOSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-4-19(23)26-13-14-27(24,25)18-11-7-16(8-12-18)21-20-15-5-9-17(10-6-15)22(2)3/h4-12H,1,13-14H2,2-3H3/b21-20+.
What are the key properties of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate?
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate has a molecular weight of 387.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate is sourced from PubChem (CID 19020072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).