(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

C20H30N2O5S2 — CID 6217652

IUPAC(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O5S2/c1-4-14-22(18-13-15-28(24,25)16-18)20(23)12-9-17-7-10-19(11-8-17)29(26,27)21(5-2)6-3/h7-12,18H,4-6,13-16H2,1-3H3/b12-9+
InChIKeyLSURAJUWVMPMTD-FMIVXFBMSA-N
MW442.60 g/mol
LogP2.16
Rot. Bonds9

About (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (PubChem CID 6217652) has the molecular formula C20H30N2O5S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
PubChem CID6217652
Molecular FormulaC20H30N2O5S2
Molecular Weight442.60 g/mol
Exact Mass442.16
IUPAC Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O5S2/c1-4-14-22(18-13-15-28(24,25)16-18)20(23)12-9-17-7-10-19(11-8-17)29(26,27)21(5-2)6-3/h7-12,18H,4-6,13-16H2,1-3H3/b12-9+
InChIKeyLSURAJUWVMPMTD-FMIVXFBMSA-N
XLogP2.16
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (CID 6217652) is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is CCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The InChIKey is LSURAJUWVMPMTD-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H30N2O5S2/c1-4-14-22(18-13-15-28(24,25)16-18)20(23)12-9-17-7-10-19(11-8-17)29(26,27)21(5-2)6-3/h7-12,18H,4-6,13-16H2,1-3H3/b12-9+.
What are the key properties of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide has a molecular weight of 442.60 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 6217652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).