2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate

C23H29N3O4S — CID 19020022

IUPAC2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)CC(C)CC)cc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-5-18(3)17-31(28,29)22-13-9-20(10-14-22)25-24-19-7-11-21(12-8-19)26(4)15-16-30-23(27)6-2/h6-14,18H,2,5,15-17H2,1,3-4H3/b25-24+
InChIKeyPEEMFBYAVWQAIV-OCOZRVBESA-N
MW443.57 g/mol
LogP5.09
Rot. Bonds11

About 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate

2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate (PubChem CID 19020022) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
PubChem CID19020022
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)CC(C)CC)cc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-5-18(3)17-31(28,29)22-13-9-20(10-14-22)25-24-19-7-11-21(12-8-19)26(4)15-16-30-23(27)6-2/h6-14,18H,2,5,15-17H2,1,3-4H3/b25-24+
InChIKeyPEEMFBYAVWQAIV-OCOZRVBESA-N
XLogP5.09
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.09
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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Related Compounds

2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
CID 19020072
2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate
CID 57239842
2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate
CID 164843020
6-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]hexyl prop-2-enoate
CID 122396609
2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate
CID 54481432
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
[4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate
CID 155624241
[4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate
CID 164843008
2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 90766428
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate
CID 142226495
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
2-[N-(2-hydroxyethyl)-4-[[4-(prop-2-enoylamino)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 130465056

Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate?
The IUPAC name of 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate (CID 19020022) is 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate?
The canonical SMILES for 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate is C=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)CC(C)CC)cc2)cc1.
What is the InChIKey of 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate?
The InChIKey is PEEMFBYAVWQAIV-OCOZRVBESA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-5-18(3)17-31(28,29)22-13-9-20(10-14-22)25-24-19-7-11-21(12-8-19)26(4)15-16-30-23(27)6-2/h6-14,18H,2,5,15-17H2,1,3-4H3/b25-24+.
What are the key properties of 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate?
2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate has a molecular weight of 443.57 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate is sourced from PubChem (CID 19020022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).