(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

C21H24N2O5S — CID 2492481

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H24N2O5S/c1-27-18-8-11-20(28-2)16(15-18)5-12-21(24)22-17-6-9-19(10-7-17)29(25,26)23-13-3-4-14-23/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,24)/b12-5+
InChIKeyXNWGTXRMJTVDNJ-LFYBBSHMSA-N
MW416.50 g/mol
LogP3.14
Rot. Bonds7

About (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 2492481) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID2492481
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H24N2O5S/c1-27-18-8-11-20(28-2)16(15-18)5-12-21(24)22-17-6-9-19(10-7-17)29(25,26)23-13-3-4-14-23/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,24)/b12-5+
InChIKeyXNWGTXRMJTVDNJ-LFYBBSHMSA-N
XLogP3.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 42992018
3-(2,5-dimethoxyphenyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3403224
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 46518249
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763760
(E)-3-(2,3-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 8001993

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (CID 2492481) is (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is XNWGTXRMJTVDNJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-18-8-11-20(28-2)16(15-18)5-12-21(24)22-17-6-9-19(10-7-17)29(25,26)23-13-3-4-14-23/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,24)/b12-5+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 416.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 2492481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).