(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide

C32H28F2N2O5S — CID 2330995

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H28F2N2O5S/c33-32(34)41-30-9-5-4-8-26(30)22-29(25-12-10-24(11-13-25)23-6-2-1-3-7-23)31(37)35-27-14-16-28(17-15-27)42(38,39)36-18-20-40-21-19-36/h1-17,22,32H,18-21H2,(H,35,37)/b29-22+
InChIKeyHBNINIBVUVVVTD-QUPMIFSKSA-N
MW590.65 g/mol
LogP6.16
Rot. Bonds9

About (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide (PubChem CID 2330995) has the molecular formula C32H28F2N2O5S and a molecular weight of 590.65 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide
PubChem CID2330995
Molecular FormulaC32H28F2N2O5S
Molecular Weight590.65 g/mol
Exact Mass590.17
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H28F2N2O5S/c33-32(34)41-30-9-5-4-8-26(30)22-29(25-12-10-24(11-13-25)23-6-2-1-3-7-23)31(37)35-27-14-16-28(17-15-27)42(38,39)36-18-20-40-21-19-36/h1-17,22,32H,18-21H2,(H,35,37)/b29-22+
InChIKeyHBNINIBVUVVVTD-QUPMIFSKSA-N
XLogP6.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide
CID 2328203
(E)-3-(2-chlorophenyl)-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6518487
(Z)-2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 1309506
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 6505286
N-[2-(difluoromethoxy)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 3904128
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
2-(2-bromo-4-phenylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4960655
N-(4-morpholin-4-ylsulfonylphenyl)-2-[1-(4-phenylphenyl)ethylamino]acetamide
CID 42914099
N'-(4-morpholin-4-ylsulfonylphenyl)-N-prop-2-enyloxamide
CID 3220629
3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
CID 2421734
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-phenylphenyl)benzamide
CID 2676901
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4-phenylbenzamide
CID 4875043

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide (CID 2330995) is (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide?
The InChIKey is HBNINIBVUVVVTD-QUPMIFSKSA-N. The full InChI is InChI=1S/C32H28F2N2O5S/c33-32(34)41-30-9-5-4-8-26(30)22-29(25-12-10-24(11-13-25)23-6-2-1-3-7-23)31(37)35-27-14-16-28(17-15-27)42(38,39)36-18-20-40-21-19-36/h1-17,22,32H,18-21H2,(H,35,37)/b29-22+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide has a molecular weight of 590.65 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)prop-2-enamide is sourced from PubChem (CID 2330995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).