(E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide

C21H22N2O5S — CID 34403875

IUPAC(E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1
InChIInChI=1S/C21H22N2O5S/c1-22-29(25,26)17-8-4-15(5-9-17)6-11-20(24)23-16-7-10-18-19(14-16)28-21(27-18)12-2-3-13-21/h4-11,14,22H,2-3,12-13H2,1H3,(H,23,24)/b11-6+
InChIKeyQELVETJFEQITGH-IZZDOVSWSA-N
MW414.48 g/mol
LogP3.29
Rot. Bonds5

About (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide

(E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide (PubChem CID 34403875) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide
PubChem CID34403875
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1
InChIInChI=1S/C21H22N2O5S/c1-22-29(25,26)17-8-4-15(5-9-17)6-11-20(24)23-16-7-10-18-19(14-16)28-21(27-18)12-2-3-13-21/h4-11,14,22H,2-3,12-13H2,1H3,(H,23,24)/b11-6+
InChIKeyQELVETJFEQITGH-IZZDOVSWSA-N
XLogP3.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.29
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-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide
CID 46604225
2-chloro-5-(methylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757457
(E)-3-[4-(methylsulfamoyl)phenyl]-N-phenylprop-2-enamide
CID 51280623
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 25391728
(E)-3-(3,4-dichlorophenyl)-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9219752
4-(cyclopropylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 17443857
4-[(4-fluorophenyl)sulfonylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280599
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate
CID 9238932
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 25397818
2-methyl-5-piperidin-1-ylsulfonyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280447

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide (CID 34403875) is (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1.
What is the InChIKey of (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide?
The InChIKey is QELVETJFEQITGH-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-22-29(25,26)17-8-4-15(5-9-17)6-11-20(24)23-16-7-10-18-19(14-16)28-21(27-18)12-2-3-13-21/h4-11,14,22H,2-3,12-13H2,1H3,(H,23,24)/b11-6+.
What are the key properties of (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide?
(E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide has a molecular weight of 414.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide is sourced from PubChem (CID 34403875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).