(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H28N2O6S — CID 2331637

IUPAC(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O6S/c1-29-20-15-17(16-21(30-2)23(20)31-3)7-12-22(26)24-18-8-10-19(11-9-18)32(27,28)25-13-5-4-6-14-25/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,26)/b12-7+
InChIKeyJNFCTUIBZZODTJ-KPKJPENVSA-N
MW460.55 g/mol
LogP3.54
Rot. Bonds8

About (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 2331637) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID2331637
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O6S/c1-29-20-15-17(16-21(30-2)23(20)31-3)7-12-22(26)24-18-8-10-19(11-9-18)32(27,28)25-13-5-4-6-14-25/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,26)/b12-7+
InChIKeyJNFCTUIBZZODTJ-KPKJPENVSA-N
XLogP3.54
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.54
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-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2330677
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2492481
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 30269722
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8917840

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 2331637) is (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is JNFCTUIBZZODTJ-KPKJPENVSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-29-20-15-17(16-21(30-2)23(20)31-3)7-12-22(26)24-18-8-10-19(11-9-18)32(27,28)25-13-5-4-6-14-25/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,26)/b12-7+.
What are the key properties of (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 460.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2331637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).