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

C21H23BrN2O4S — CID 4801360

IUPACN-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23BrN2O4S/c1-28-19-10-8-16(9-11-21(25)23-18-7-5-6-17(22)15-18)14-20(19)29(26,27)24-12-3-2-4-13-24/h5-11,14-15H,2-4,12-13H2,1H3,(H,23,25)
InChIKeyXTNBMVJQMYOFIK-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.28
Rot. Bonds6

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

N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 4801360) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID4801360
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC NameN-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23BrN2O4S/c1-28-19-10-8-16(9-11-21(25)23-18-7-5-6-17(22)15-18)14-20(19)29(26,27)24-12-3-2-4-13-24/h5-11,14-15H,2-4,12-13H2,1H3,(H,23,25)
InChIKeyXTNBMVJQMYOFIK-UHFFFAOYSA-N
XLogP4.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.28
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)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460082
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4798388
(E)-N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2704846
N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3361660
(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234
(E)-N-(2-fluoro-5-methylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26682263
N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801885
(E)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)but-2-enamide
CID 6212937
(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667054
N-(3-bromophenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)propanamide
CID 46682881

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 4801360) is N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is XTNBMVJQMYOFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-28-19-10-8-16(9-11-21(25)23-18-7-5-6-17(22)15-18)14-20(19)29(26,27)24-12-3-2-4-13-24/h5-11,14-15H,2-4,12-13H2,1H3,(H,23,25).
What are the key properties of N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 479.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 4801360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).