N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C23H28N2O4S — CID 4801885

IUPACN-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(C)cc2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H28N2O4S/c1-17-7-10-20(18(2)15-17)24-23(26)12-9-19-8-11-21(29-3)22(16-19)30(27,28)25-13-5-4-6-14-25/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,26)
InChIKeyZETBVSYJUUNCPT-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.14
Rot. Bonds6

About N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 4801885) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID4801885
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(C)cc2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H28N2O4S/c1-17-7-10-20(18(2)15-17)24-23(26)12-9-19-8-11-21(29-3)22(16-19)30(27,28)25-13-5-4-6-14-25/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,26)
InChIKeyZETBVSYJUUNCPT-UHFFFAOYSA-N
XLogP4.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-fluoro-5-methylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26682263
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234
ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
CID 71904016
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2679093
(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 7901030
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2683636
N-(3,5-dimethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71903951
(E)-N-(2-tert-butylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2117973
N-(1H-benzimidazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4812617

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 4801885) is N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccc(C)cc2C)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is ZETBVSYJUUNCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17-7-10-20(18(2)15-17)24-23(26)12-9-19-8-11-21(29-3)22(16-19)30(27,28)25-13-5-4-6-14-25/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,26).
What are the key properties of N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 428.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 4801885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).