(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide

C27H27BrN2O7S — CID 126519291

IUPAC(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(N/C=C/C(=O)c3ccc(Br)cc3)c2)c(OC)c1
InChIInChI=1S/C27H27BrN2O7S/c1-34-21-16-26(36-3)22(27(17-21)37-4)12-14-38(32,33)30-20-9-10-25(35-2)23(15-20)29-13-11-24(31)18-5-7-19(28)8-6-18/h5-17,29-30H,1-4H3/b13-11+,14-12+
InChIKeySYNKQUDFSVRUIO-PHEQNACWSA-N
MW603.49 g/mol
LogP5.70
Rot. Bonds12

About (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide

(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide (PubChem CID 126519291) has the molecular formula C27H27BrN2O7S and a molecular weight of 603.49 g/mol. Its IUPAC name is (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
PubChem CID126519291
Molecular FormulaC27H27BrN2O7S
Molecular Weight603.49 g/mol
Exact Mass602.07
IUPAC Name(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(N/C=C/C(=O)c3ccc(Br)cc3)c2)c(OC)c1
InChIInChI=1S/C27H27BrN2O7S/c1-34-21-16-26(36-3)22(27(17-21)37-4)12-14-38(32,33)30-20-9-10-25(35-2)23(15-20)29-13-11-24(31)18-5-7-19(28)8-6-18/h5-17,29-30H,1-4H3/b13-11+,14-12+
InChIKeySYNKQUDFSVRUIO-PHEQNACWSA-N
XLogP5.70
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide 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

(E)-N-[3-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519478
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]acetic acid
CID 66810663
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid
CID 10310996
2-chloro-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl]acetamide
CID 10151889
(E)-1-(4-chlorophenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519354
(E)-1-(3,4-dimethoxyphenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519311
(E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 126519388
[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]-2-oxoethyl] acetate
CID 67319141
N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl]-3,5-dinitrobenzamide
CID 173063036
ethyl (E)-4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]but-2-enoate;molecular hydrogen
CID 145244680
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate
CID 67102628
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide?
The IUPAC name of (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide (CID 126519291) is (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide.
What is the SMILES notation for (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide?
The canonical SMILES for (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide is COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(N/C=C/C(=O)c3ccc(Br)cc3)c2)c(OC)c1.
What is the InChIKey of (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide?
The InChIKey is SYNKQUDFSVRUIO-PHEQNACWSA-N. The full InChI is InChI=1S/C27H27BrN2O7S/c1-34-21-16-26(36-3)22(27(17-21)37-4)12-14-38(32,33)30-20-9-10-25(35-2)23(15-20)29-13-11-24(31)18-5-7-19(28)8-6-18/h5-17,29-30H,1-4H3/b13-11+,14-12+.
What are the key properties of (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide?
(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide has a molecular weight of 603.49 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide is sourced from PubChem (CID 126519291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).