ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate

C24H28N2O5S — CID 55686083

IUPACethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N2O5S/c1-2-31-23(27)13-10-19-8-11-22(12-9-19)25-24(28)21-14-16-26(17-15-21)32(29,30)18-20-6-4-3-5-7-20/h3-13,21H,2,14-18H2,1H3,(H,25,28)
InChIKeyIIIXNDRZOKTISS-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.44
Rot. Bonds8

About ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate

ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 55686083) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID55686083
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nameethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N2O5S/c1-2-31-23(27)13-10-19-8-11-22(12-9-19)25-24(28)21-14-16-26(17-15-21)32(29,30)18-20-6-4-3-5-7-20/h3-13,21H,2,14-18H2,1H3,(H,25,28)
InChIKeyIIIXNDRZOKTISS-UHFFFAOYSA-N
XLogP3.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.44
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

4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385
ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 39692779
1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
CID 55690493
ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
CID 99953680
ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 100798707
ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 28566732
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 55759244
ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate
CID 47040227
ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate
CID 46404124

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate (CID 55686083) is ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is IIIXNDRZOKTISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-2-31-23(27)13-10-19-8-11-22(12-9-19)25-24(28)21-14-16-26(17-15-21)32(29,30)18-20-6-4-3-5-7-20/h3-13,21H,2,14-18H2,1H3,(H,25,28).
What are the key properties of ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate?
ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 456.56 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 55686083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).