(E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide

C22H29N3O4S — CID 37244959

IUPAC(E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CCCNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC)c1)c1ccccc1
InChIInChI=1S/C22H29N3O4S/c1-4-25(19-9-6-5-7-10-19)16-8-15-24-22(26)14-12-18-11-13-20(29-3)21(17-18)30(27,28)23-2/h5-7,9-14,17,23H,4,8,15-16H2,1-3H3,(H,24,26)/b14-12+
InChIKeyALDSPVZPXBNWQS-WYMLVPIESA-N
MW431.56 g/mol
LogP2.65
Rot. Bonds11

About (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 37244959) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID37244959
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CCCNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC)c1)c1ccccc1
InChIInChI=1S/C22H29N3O4S/c1-4-25(19-9-6-5-7-10-19)16-8-15-24-22(26)14-12-18-11-13-20(29-3)21(17-18)30(27,28)23-2/h5-7,9-14,17,23H,4,8,15-16H2,1-3H3,(H,24,26)/b14-12+
InChIKeyALDSPVZPXBNWQS-WYMLVPIESA-N
XLogP2.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-ethoxypropyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46798919
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 34582888
(Z)-3-(3-amino-4-methoxyphenyl)-N-[3-(diethylamino)propyl]prop-2-enamide
CID 82152836
(E)-N-[3-(N-ethylanilino)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 24654920
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 39449474
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498249
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2,2-diphenylethyl)prop-2-enamide
CID 26795755
(E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 127029428
(E)-3-(3-methoxy-4-propoxyphenyl)-N-[2-(N-methylanilino)ethyl]prop-2-enamide
CID 30664111
methyl N-[3-(N-ethylanilino)propyl]carbamate
CID 22765561
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide (CID 37244959) is (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide is CCN(CCCNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC)c1)c1ccccc1.
What is the InChIKey of (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is ALDSPVZPXBNWQS-WYMLVPIESA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-25(19-9-6-5-7-10-19)16-8-15-24-22(26)14-12-18-11-13-20(29-3)21(17-18)30(27,28)23-2/h5-7,9-14,17,23H,4,8,15-16H2,1-3H3,(H,24,26)/b14-12+.
What are the key properties of (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 431.56 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 37244959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).