3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide

C22H26N2O5S — CID 3429739

IUPAC3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
SMILESCCCCCCNS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H26N2O5S/c1-2-3-4-5-14-23-30(26,27)19-10-8-18(9-11-19)24-22(25)13-7-17-6-12-20-21(15-17)29-16-28-20/h6-13,15,23H,2-5,14,16H2,1H3,(H,24,25)
InChIKeyIZBXFMLBASDVQQ-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.93
Rot. Bonds10

About 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 3429739) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
PubChem CID3429739
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
SMILESCCCCCCNS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H26N2O5S/c1-2-3-4-5-14-23-30(26,27)19-10-8-18(9-11-19)24-22(25)13-7-17-6-12-20-21(15-17)29-16-28-20/h6-13,15,23H,2-5,14,16H2,1H3,(H,24,25)
InChIKeyIZBXFMLBASDVQQ-UHFFFAOYSA-N
XLogP3.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.93
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)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
CID 2188993
3-(4-chlorophenyl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3331699
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2186552
3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 3543061
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551622
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(4-fluorophenyl)-N-[4-(propylsulfamoyl)phenyl]prop-2-enamide
CID 4932632
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide (CID 3429739) is 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide is CCCCCCNS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is IZBXFMLBASDVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-2-3-4-5-14-23-30(26,27)19-10-8-18(9-11-19)24-22(25)13-7-17-6-12-20-21(15-17)29-16-28-20/h6-13,15,23H,2-5,14,16H2,1H3,(H,24,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 3429739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).