(E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile

C27H26N2O5S — CID 6072416

IUPAC(E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
SMILESCCCc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C27H26N2O5S/c1-2-3-20-4-6-22(7-5-20)27(30)23(19-28)18-24-10-13-26(34-24)21-8-11-25(12-9-21)35(31,32)29-14-16-33-17-15-29/h4-13,18H,2-3,14-17H2,1H3/b23-18+
InChIKeyWRWBFSZOYJFVBR-PTGBLXJZSA-N
MW490.58 g/mol
LogP4.71
Rot. Bonds8

About (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile

(E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile (PubChem CID 6072416) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
PubChem CID6072416
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name(E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
SMILESCCCc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C27H26N2O5S/c1-2-3-20-4-6-22(7-5-20)27(30)23(19-28)18-24-10-13-26(34-24)21-8-11-25(12-9-21)35(31,32)29-14-16-33-17-15-29/h4-13,18H,2-3,14-17H2,1H3/b23-18+
InChIKeyWRWBFSZOYJFVBR-PTGBLXJZSA-N
XLogP4.71
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]prop-2-enamide
CID 2423978
2-(morpholine-4-carbonyl)-3-[5-[4-(morpholine-4-carbonyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3995596
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725
1-(4-acetylphenyl)-2-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 162164234
(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
(Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid
CID 6145847
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 42991463
acetyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 21266112
2,2-dimethyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]propanamide
CID 108736609
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 24575278

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile (CID 6072416) is (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile is CCCc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1.
What is the InChIKey of (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile?
The InChIKey is WRWBFSZOYJFVBR-PTGBLXJZSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-2-3-20-4-6-22(7-5-20)27(30)23(19-28)18-24-10-13-26(34-24)21-8-11-25(12-9-21)35(31,32)29-14-16-33-17-15-29/h4-13,18H,2-3,14-17H2,1H3/b23-18+.
What are the key properties of (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile?
(E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile has a molecular weight of 490.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile is sourced from PubChem (CID 6072416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).