(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one

C20H22N2O5S — CID 173037235

IUPAC(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
SMILESCOc1ccc(C=CS(=O)(=O)CC(=O)/C=C\c2ccc(OC)c(N)c2)cc1N
InChIInChI=1S/C20H22N2O5S/c1-26-19-7-4-14(11-17(19)21)3-6-16(23)13-28(24,25)10-9-15-5-8-20(27-2)18(22)12-15/h3-12H,13,21-22H2,1-2H3/b6-3-,10-9?
InChIKeyWECRGGIAPLTLDQ-ODGGINKOSA-N
MW402.47 g/mol
LogP2.54
Rot. Bonds8

About (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one

(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one (PubChem CID 173037235) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
PubChem CID173037235
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
SMILESCOc1ccc(C=CS(=O)(=O)CC(=O)/C=C\c2ccc(OC)c(N)c2)cc1N
InChIInChI=1S/C20H22N2O5S/c1-26-19-7-4-14(11-17(19)21)3-6-16(23)13-28(24,25)10-9-15-5-8-20(27-2)18(22)12-15/h3-12H,13,21-22H2,1-2H3/b6-3-,10-9?
InChIKeyWECRGGIAPLTLDQ-ODGGINKOSA-N
XLogP2.54
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 87227974
(Z)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 57480442
(E)-3-(3-amino-4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 39244350
(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037329
4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one
CID 173174217
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173173864
5-[[(E)-2-(3,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54587451
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
3-(3-amino-4-methoxyphenyl)prop-2-en-1-ol
CID 66664968

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
The IUPAC name of (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one (CID 173037235) is (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
The canonical SMILES for (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one is COc1ccc(C=CS(=O)(=O)CC(=O)/C=C\c2ccc(OC)c(N)c2)cc1N.
What is the InChIKey of (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
The InChIKey is WECRGGIAPLTLDQ-ODGGINKOSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-19-7-4-14(11-17(19)21)3-6-16(23)13-28(24,25)10-9-15-5-8-20(27-2)18(22)12-15/h3-12H,13,21-22H2,1-2H3/b6-3-,10-9?.
What are the key properties of (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one has a molecular weight of 402.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one is sourced from PubChem (CID 173037235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).