(E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

C23H30N2O5S — CID 6249557

IUPAC(E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C
InChIInChI=1S/C23H30N2O5S/c1-4-29-22-15-19(7-11-21(22)30-16-17(2)3)8-12-23(26)25-14-13-18-5-9-20(10-6-18)31(24,27)28/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,25,26)(H2,24,27,28)/b12-8+
InChIKeyAZDWWCWAKHTAPW-XYOKQWHBSA-N
MW446.57 g/mol
LogP3.14
Rot. Bonds11

About (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

(E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 6249557) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID6249557
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C
InChIInChI=1S/C23H30N2O5S/c1-4-29-22-15-19(7-11-21(22)30-16-17(2)3)8-12-23(26)25-14-13-18-5-9-20(10-6-18)31(24,27)28/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,25,26)(H2,24,27,28)/b12-8+
InChIKeyAZDWWCWAKHTAPW-XYOKQWHBSA-N
XLogP3.14
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-Sulfamoylbenzamide
CID 21806575
4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(4-methoxyphenyl)sulfonyl]amino}acetamide
CID 1728984
N-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethyl]acetamide
CID 1075604
4-[(dimethylamino)sulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 2293105
(E)-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxy-3-pentoxyphenyl)prop-2-enamide
CID 19363412
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}-4-methylbenzenesulfonamide
CID 1319149
(2E)-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 912510
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077690
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)acrylamide
CID 1185998
4-(dimethylsulfamoyl)-N-[2-(4-ethylphenoxy)ethyl]benzamide
CID 2194745

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 6249557) is (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C.
What is the InChIKey of (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is AZDWWCWAKHTAPW-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-4-29-22-15-19(7-11-21(22)30-16-17(2)3)8-12-23(26)25-14-13-18-5-9-20(10-6-18)31(24,27)28/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,25,26)(H2,24,27,28)/b12-8+.
What are the key properties of (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 446.57 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 6249557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).