3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C23H25N3O7S — CID 4831078

IUPAC3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)ccc1OCC#N
InChIInChI=1S/C23H25N3O7S/c1-30-20-7-5-18(16-22(20)34(28,29)26-10-13-32-14-11-26)25-23(27)8-4-17-3-6-19(33-12-9-24)21(15-17)31-2/h3-8,15-16H,10-14H2,1-2H3,(H,25,27)
InChIKeySZWDERRTLSIFFU-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.28
Rot. Bonds9

About 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 4831078) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID4831078
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)ccc1OCC#N
InChIInChI=1S/C23H25N3O7S/c1-30-20-7-5-18(16-22(20)34(28,29)26-10-13-32-14-11-26)25-23(27)8-4-17-3-6-19(33-12-9-24)21(15-17)31-2/h3-8,15-16H,10-14H2,1-2H3,(H,25,27)
InChIKeySZWDERRTLSIFFU-UHFFFAOYSA-N
XLogP2.28
TPSA127.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75125064
N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3361660
(E)-N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2704846
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
N-(3,5-dimethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71903951
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 6052241
(E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26174381
(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 42991753
3-(2,5-dimethoxyphenyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3403224
(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 15945387
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 4831078) is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)ccc1OCC#N.
What is the InChIKey of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is SZWDERRTLSIFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-30-20-7-5-18(16-22(20)34(28,29)26-10-13-32-14-11-26)25-23(27)8-4-17-3-6-19(33-12-9-24)21(15-17)31-2/h3-8,15-16H,10-14H2,1-2H3,(H,25,27).
What are the key properties of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 487.53 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 4831078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).