(E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C18H19BrN2O5S2 — CID 26174381

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H19BrN2O5S2/c1-25-15-5-2-13(20-18(22)7-4-14-3-6-17(19)27-14)12-16(15)28(23,24)21-8-10-26-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)/b7-4+
InChIKeySEEYLFWYYBAMCN-QPJJXVBHSA-N
MW487.40 g/mol
LogP3.19
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 26174381) has the molecular formula C18H19BrN2O5S2 and a molecular weight of 487.40 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID26174381
Molecular FormulaC18H19BrN2O5S2
Molecular Weight487.40 g/mol
Exact Mass485.99
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H19BrN2O5S2/c1-25-15-5-2-13(20-18(22)7-4-14-3-6-17(19)27-14)12-16(15)28(23,24)21-8-10-26-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)/b7-4+
InChIKeySEEYLFWYYBAMCN-QPJJXVBHSA-N
XLogP3.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3361660
3-(2,5-dimethoxyphenyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3403224
(E)-N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2704846
(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 15945387
(E)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427956
N-(3,5-dimethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71903951
N-(4-acetylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4853468
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 5188502
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4831078
(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 42991753
(E)-3-(5-bromothiophen-2-yl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 26822894
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2,2-dimethylpropanamide
CID 4578456

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 26174381) is (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is SEEYLFWYYBAMCN-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H19BrN2O5S2/c1-25-15-5-2-13(20-18(22)7-4-14-3-6-17(19)27-14)12-16(15)28(23,24)21-8-10-26-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)/b7-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 487.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 26174381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).