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

C20H22N2O5S — CID 2188993

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O5S/c1-2-3-12-21-28(24,25)17-8-6-16(7-9-17)22-20(23)11-5-15-4-10-18-19(13-15)27-14-26-18/h4-11,13,21H,2-3,12,14H2,1H3,(H,22,23)/b11-5+
InChIKeyPCWZFUYVCNGUJM-VZUCSPMQSA-N
MW402.47 g/mol
LogP3.15
Rot. Bonds8

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

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 2188993) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
PubChem CID2188993
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O5S/c1-2-3-12-21-28(24,25)17-8-6-16(7-9-17)22-20(23)11-5-15-4-10-18-19(13-15)27-14-26-18/h4-11,13,21H,2-3,12,14H2,1H3,(H,22,23)/b11-5+
InChIKeyPCWZFUYVCNGUJM-VZUCSPMQSA-N
XLogP3.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.15
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

3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3429739
N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2186552
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
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
3-(4-fluorophenyl)-N-[4-(propylsulfamoyl)phenyl]prop-2-enamide
CID 4932632
N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2938761
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081
4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
CID 109058656

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide (CID 2188993) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide is CCCCNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is PCWZFUYVCNGUJM-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-2-3-12-21-28(24,25)17-8-6-16(7-9-17)22-20(23)11-5-15-4-10-18-19(13-15)27-14-26-18/h4-11,13,21H,2-3,12,14H2,1H3,(H,22,23)/b11-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 402.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2188993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).