N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

C14H18N2O5S — CID 113065257

IUPACN-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCN(CCNC(=O)c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C14H18N2O5S/c1-3-7-16(22(2,18)19)8-6-15-14(17)11-4-5-12-13(9-11)21-10-20-12/h3-5,9H,1,6-8,10H2,2H3,(H,15,17)
InChIKeyQRTGPVFRBPFIRA-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.59
Rot. Bonds7

About N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113065257) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113065257
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC NameN-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCN(CCNC(=O)c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C14H18N2O5S/c1-3-7-16(22(2,18)19)8-6-15-14(17)11-4-5-12-13(9-11)21-10-20-12/h3-5,9H,1,6-8,10H2,2H3,(H,15,17)
InChIKeyQRTGPVFRBPFIRA-UHFFFAOYSA-N
XLogP0.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[methylsulfonyl(pyridin-2-ylmethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113067280
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide
CID 113067217
N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113068867
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148075
N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113066849
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 35153993
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-[2-(N-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 25395257
N-(3-sulfamoylpropyl)-1,3-benzodioxole-5-carboxamide
CID 47336935
N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]acetamide
CID 58837153
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552

Frequently Asked Questions

What is the IUPAC name of N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 113065257) is N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is C=CCN(CCNC(=O)c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QRTGPVFRBPFIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-3-7-16(22(2,18)19)8-6-15-14(17)11-4-5-12-13(9-11)21-10-20-12/h3-5,9H,1,6-8,10H2,2H3,(H,15,17).
What are the key properties of N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 326.37 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113065257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).