(E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide

C22H27ClN2O4S — CID 26995573

IUPAC(E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(C)CCOc2ccccc2Cl)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-4-25(5-2)30(27,28)19-13-10-18(11-14-19)12-15-22(26)24(3)16-17-29-21-9-7-6-8-20(21)23/h6-15H,4-5,16-17H2,1-3H3/b15-12+
InChIKeyXLSRNUNIOMOVEZ-NTCAYCPXSA-N
MW450.99 g/mol
LogP3.92
Rot. Bonds10

About (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide

(E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide (PubChem CID 26995573) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
PubChem CID26995573
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name(E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(C)CCOc2ccccc2Cl)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-4-25(5-2)30(27,28)19-13-10-18(11-14-19)12-15-22(26)24(3)16-17-29-21-9-7-6-8-20(21)23/h6-15H,4-5,16-17H2,1-3H3/b15-12+
InChIKeyXLSRNUNIOMOVEZ-NTCAYCPXSA-N
XLogP3.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.92
H-Bond Donors ≤ 50
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-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 38273268
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-ethyl-N-phenylprop-2-enamide
CID 16558543
(E)-N-cyclopentyl-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17468520
2-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 54869980
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6175557
4-[3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 4650336
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144295
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949715
2-(4-ethoxyphenoxy)ethyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4566695
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-4-piperidin-1-ylsulfonylbenzamide
CID 24551180
4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307914
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide (CID 26995573) is (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(C)CCOc2ccccc2Cl)cc1.
What is the InChIKey of (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The InChIKey is XLSRNUNIOMOVEZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-4-25(5-2)30(27,28)19-13-10-18(11-14-19)12-15-22(26)24(3)16-17-29-21-9-7-6-8-20(21)23/h6-15H,4-5,16-17H2,1-3H3/b15-12+.
What are the key properties of (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
(E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide has a molecular weight of 450.99 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 26995573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).