ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate

C21H25NO4S — CID 75421839

IUPACethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1
InChIInChI=1S/C21H25NO4S/c1-4-17-8-7-9-18(5-2)21(17)22-27(24,25)19-13-10-16(11-14-19)12-15-20(23)26-6-3/h7-15,22H,4-6H2,1-3H3/b15-12+
InChIKeyBRAXPOANJZZWOT-NTCAYCPXSA-N
MW387.50 g/mol
LogP4.19
Rot. Bonds8

About ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate (PubChem CID 75421839) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate
PubChem CID75421839
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1
InChIInChI=1S/C21H25NO4S/c1-4-17-8-7-9-18(5-2)21(17)22-27(24,25)19-13-10-16(11-14-19)12-15-20(23)26-6-3/h7-15,22H,4-6H2,1-3H3/b15-12+
InChIKeyBRAXPOANJZZWOT-NTCAYCPXSA-N
XLogP4.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.19
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

ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate
CID 25352936
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35940805
ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 4933964
N-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]acetamide
CID 2725688
ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
CID 35893668
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
ethyl 3-[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)sulfamoyl]phenyl]prop-2-enoate
CID 91941794
ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate
CID 107650781
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 51282462

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate (CID 75421839) is ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is BRAXPOANJZZWOT-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-17-8-7-9-18(5-2)21(17)22-27(24,25)19-13-10-16(11-14-19)12-15-20(23)26-6-3/h7-15,22H,4-6H2,1-3H3/b15-12+.
What are the key properties of ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 387.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 75421839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).