2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate

C21H24N2O4S2 — CID 177123986

IUPAC2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(SSN(CCOC(C)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4S2/c1-3-21(25)27-17-15-23(20-12-8-5-9-13-20)29-28-22(14-16-26-18(2)24)19-10-6-4-7-11-19/h3-13H,1,14-17H2,2H3
InChIKeySGQSPFIUDGTXNN-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.50
Rot. Bonds12

About 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate

2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate (PubChem CID 177123986) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate
PubChem CID177123986
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(SSN(CCOC(C)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4S2/c1-3-21(25)27-17-15-23(20-12-8-5-9-13-20)29-28-22(14-16-26-18(2)24)19-10-6-4-7-11-19/h3-13H,1,14-17H2,2H3
InChIKeySGQSPFIUDGTXNN-UHFFFAOYSA-N
XLogP4.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dibenzylamino)ethyl prop-2-enoate
CID 18943210
4-(N-phenylanilino)butyl acetate
CID 2782353
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
magnesium;2-(dimethylamino)ethyl prop-2-enoate;methanidylbenzene;chloride
CID 174747752
[(3E)-4-phenylhexa-3,5-dienyl] acetate
CID 102287697
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
2-[N-(2-sulfooxyethyl)anilino]ethyl acetate
CID 88713533
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(N-ethyl-3-methylanilino)ethyl prop-2-enoate
CID 137371297
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate
CID 123616376

Frequently Asked Questions

What is the IUPAC name of 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate?
The IUPAC name of 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate (CID 177123986) is 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate.
What is the SMILES notation for 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate?
The canonical SMILES for 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate is C=CC(=O)OCCN(SSN(CCOC(C)=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate?
The InChIKey is SGQSPFIUDGTXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-3-21(25)27-17-15-23(20-12-8-5-9-13-20)29-28-22(14-16-26-18(2)24)19-10-6-4-7-11-19/h3-13H,1,14-17H2,2H3.
What are the key properties of 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate?
2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate has a molecular weight of 432.57 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate is sourced from PubChem (CID 177123986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).