2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate

C22H26N2O4S2 — CID 57239842

IUPAC2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1cc(S(=O)(=O)C[C@H](C)CC)ccc1/N=N/c1ccccc1
InChIInChI=1S/C22H26N2O4S2/c1-4-17(3)16-30(26,27)19-11-12-20(24-23-18-9-7-6-8-10-18)21(15-19)29-14-13-28-22(25)5-2/h5-12,15,17H,2,4,13-14,16H2,1,3H3/b24-23+/t17-/m1/s1
InChIKeyMGDLTVULDINDPA-GSWFEHRJSA-N
MW446.59 g/mol
LogP5.74
Rot. Bonds11

About 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate

2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate (PubChem CID 57239842) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate
PubChem CID57239842
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1cc(S(=O)(=O)C[C@H](C)CC)ccc1/N=N/c1ccccc1
InChIInChI=1S/C22H26N2O4S2/c1-4-17(3)16-30(26,27)19-11-12-20(24-23-18-9-7-6-8-10-18)21(15-19)29-14-13-28-22(25)5-2/h5-12,15,17H,2,4,13-14,16H2,1,3H3/b24-23+/t17-/m1/s1
InChIKeyMGDLTVULDINDPA-GSWFEHRJSA-N
XLogP5.74
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
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'}

Analyze 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate 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

2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 19020022
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
CID 19020072
2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 19020026
12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate
CID 141194405
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
CID 90919294
3-(2-methylbutylsulfonyl)benzoic acid
CID 55037276
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate
CID 19745480
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
2-[1-[1-(2-prop-2-enoyloxyethylsulfanyl)ethoxy]ethylsulfanyl]ethyl prop-2-enoate
CID 23044364
2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate
CID 164843020
4-(2-methylbutylsulfonyl)aniline
CID 62105526

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate?
The IUPAC name of 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate (CID 57239842) is 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate?
The canonical SMILES for 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate is C=CC(=O)OCCSc1cc(S(=O)(=O)C[C@H](C)CC)ccc1/N=N/c1ccccc1.
What is the InChIKey of 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate?
The InChIKey is MGDLTVULDINDPA-GSWFEHRJSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-4-17(3)16-30(26,27)19-11-12-20(24-23-18-9-7-6-8-10-18)21(15-19)29-14-13-28-22(25)5-2/h5-12,15,17H,2,4,13-14,16H2,1,3H3/b24-23+/t17-/m1/s1.
What are the key properties of 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate?
2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate has a molecular weight of 446.59 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate is sourced from PubChem (CID 57239842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).