ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate

C25H25ClN2O4S — CID 67873137

IUPACethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(CC(NS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)c(C)c1
InChIInChI=1S/C25H25ClN2O4S/c1-3-32-25(29)13-7-19-6-8-20(18(2)15-19)16-24(21-5-4-14-27-17-21)28-33(30,31)23-11-9-22(26)10-12-23/h4-15,17,24,28H,3,16H2,1-2H3
InChIKeySURNEEVRZQIEGL-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.88
Rot. Bonds9

About ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate

ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate (PubChem CID 67873137) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate
PubChem CID67873137
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Nameethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(CC(NS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)c(C)c1
InChIInChI=1S/C25H25ClN2O4S/c1-3-32-25(29)13-7-19-6-8-20(18(2)15-19)16-24(21-5-4-14-27-17-21)28-33(30,31)23-11-9-22(26)10-12-23/h4-15,17,24,28H,3,16H2,1-2H3
InChIKeySURNEEVRZQIEGL-UHFFFAOYSA-N
XLogP4.88
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.88
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

methyl 4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]benzoate
CID 15232186
ethyl 3-[4-(2-formamido-2-pyridin-3-ylethyl)phenyl]prop-2-enoate
CID 54406415
N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 101494243
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate
CID 10815266
ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 75421839
ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
CID 23353743
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35940805
ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate
CID 12904597
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
CID 10790087
ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate
CID 11384927
ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate
CID 67059309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate (CID 67873137) is ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(CC(NS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)c(C)c1.
What is the InChIKey of ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate?
The InChIKey is SURNEEVRZQIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-3-32-25(29)13-7-19-6-8-20(18(2)15-19)16-24(21-5-4-14-27-17-21)28-33(30,31)23-11-9-22(26)10-12-23/h4-15,17,24,28H,3,16H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate?
ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate has a molecular weight of 485.01 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]-3-methylphenyl]prop-2-enoate is sourced from PubChem (CID 67873137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).