(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide

C22H32N2O4S2 — CID 55613311

IUPAC(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(CC2CCCO2)C2CCSC2)cc1
InChIInChI=1S/C22H32N2O4S2/c1-3-23(4-2)30(26,27)21-10-7-18(8-11-21)9-12-22(25)24(19-13-15-29-17-19)16-20-6-5-14-28-20/h7-12,19-20H,3-6,13-17H2,1-2H3/b12-9+
InChIKeyPFZALOWKIAAUSA-FMIVXFBMSA-N
MW452.64 g/mol
LogP3.24
Rot. Bonds9

About (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide (PubChem CID 55613311) has the molecular formula C22H32N2O4S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide
PubChem CID55613311
Molecular FormulaC22H32N2O4S2
Molecular Weight452.64 g/mol
Exact Mass452.18
IUPAC Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(CC2CCCO2)C2CCSC2)cc1
InChIInChI=1S/C22H32N2O4S2/c1-3-23(4-2)30(26,27)21-10-7-18(8-11-21)9-12-22(25)24(19-13-15-29-17-19)16-20-6-5-14-28-20/h7-12,19-20H,3-6,13-17H2,1-2H3/b12-9+
InChIKeyPFZALOWKIAAUSA-FMIVXFBMSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.24
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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Related Compounds

(E)-N-cyclopentyl-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17468520
1-(4-acetylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)piperidine-4-carboxamide
CID 55613338
3-[methoxy(methyl)sulfamoyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)benzamide
CID 55613304
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-pyrrole-2-carboxamide
CID 97067533
2-amino-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide
CID 60944233
N-ethyl-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3350679
(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 42944061
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)benzamide
CID 55613249
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]thiophene-3-carboxamide
CID 97008483
3-(ethylamino)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)butanamide
CID 62838859
5-bromo-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)furan-2-carboxamide
CID 55613442
N-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-N-[(3R)-thiolan-3-yl]prop-2-ynamide
CID 96569970

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide (CID 55613311) is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(CC2CCCO2)C2CCSC2)cc1.
What is the InChIKey of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide?
The InChIKey is PFZALOWKIAAUSA-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H32N2O4S2/c1-3-23(4-2)30(26,27)21-10-7-18(8-11-21)9-12-22(25)24(19-13-15-29-17-19)16-20-6-5-14-28-20/h7-12,19-20H,3-6,13-17H2,1-2H3/b12-9+.
What are the key properties of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide?
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide has a molecular weight of 452.64 g/mol, XLogP of 3.24, 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-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 55613311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).