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

C20H22N2O5S — CID 173173864

IUPAC(E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
SMILESCOc1ccc(C=CS(=O)(=O)/C(=C/C(C)=O)c2ccc(OC)c(N)c2)cc1N
InChIInChI=1S/C20H22N2O5S/c1-13(23)10-20(15-5-7-19(27-3)17(22)12-15)28(24,25)9-8-14-4-6-18(26-2)16(21)11-14/h4-12H,21-22H2,1-3H3/b9-8?,20-10+
InChIKeyNWEQWARSIOWGJO-XEPBRWBGSA-N
MW402.47 g/mol
LogP2.88
Rot. Bonds7

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

(E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one (PubChem CID 173173864) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
PubChem CID173173864
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
SMILESCOc1ccc(C=CS(=O)(=O)/C(=C/C(C)=O)c2ccc(OC)c(N)c2)cc1N
InChIInChI=1S/C20H22N2O5S/c1-13(23)10-20(15-5-7-19(27-3)17(22)12-15)28(24,25)9-8-14-4-6-18(26-2)16(21)11-14/h4-12H,21-22H2,1-3H3/b9-8?,20-10+
InChIKeyNWEQWARSIOWGJO-XEPBRWBGSA-N
XLogP2.88
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.88
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-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173173922
4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173174211
(Z)-4-(4-fluorophenyl)-4-[2-(4-fluorophenyl)ethenylsulfonyl]but-3-en-2-one
CID 173173870
(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037235
2-methoxy-5-[(Z)-prop-1-enyl]aniline
CID 45052602
2-methoxy-5-prop-1-enylaniline
CID 853489
(E)-3-(3-amino-4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 39244350
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
3-(3-amino-4-methoxyphenyl)prop-2-en-1-ol
CID 66664968
3-amino-N,N-diethyl-4-methoxybenzamide
CID 16770695
3-amino-N-(1-ethenylsulfonylethyl)-4-methoxybenzamide
CID 19996610

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
The IUPAC name of (E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one (CID 173173864) is (E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one is COc1ccc(C=CS(=O)(=O)/C(=C/C(C)=O)c2ccc(OC)c(N)c2)cc1N.
What is the InChIKey of (E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
The InChIKey is NWEQWARSIOWGJO-XEPBRWBGSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13(23)10-20(15-5-7-19(27-3)17(22)12-15)28(24,25)9-8-14-4-6-18(26-2)16(21)11-14/h4-12H,21-22H2,1-3H3/b9-8?,20-10+.
What are the key properties of (E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
(E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one has a molecular weight of 402.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-amino-4-methoxyphenyl)-4-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one is sourced from PubChem (CID 173173864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).