N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide

C18H19NO4S — CID 146547731

IUPACN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO4S/c1-13(2)24(20,21)19-16-8-5-14(6-9-16)3-4-15-7-10-17-18(11-15)23-12-22-17/h3-11,13,19H,12H2,1-2H3/b4-3+
InChIKeyATQSEDRLXLDBLC-ONEGZZNKSA-N
MW345.42 g/mol
LogP3.74
Rot. Bonds5

About N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide

N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide (PubChem CID 146547731) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide
PubChem CID146547731
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC NameN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO4S/c1-13(2)24(20,21)19-16-8-5-14(6-9-16)3-4-15-7-10-17-18(11-15)23-12-22-17/h3-11,13,19H,12H2,1-2H3/b4-3+
InChIKeyATQSEDRLXLDBLC-ONEGZZNKSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)phenyl]sulfamide
CID 11737887
3,4-Dimethoxy-4''-amino-trans-stilbene
CID 49799648
N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]sulfamide
CID 11348021
N-[4-(2,2-dimethyl-1,3-benzodioxol-5-yl)phenyl]sulfamide
CID 11427185
(E)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 949427
(E)-2-(1,3-benzodioxol-5-yl)-N-(3-methoxybenzyl)-1-ethenesulfonamide
CID 1487538
N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 10951394
N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide
CID 11810571
(E)-4-(2-(Benzo[d][1,3]dioxol-5-yl)vinyl)benzenamine
CID 49799654
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide
CID 130203641
(E)-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1-ethenesulfonamide
CID 1484632
N-phenyl-6-propyl-1,3-benzodioxole-5-sulfonamide
CID 236070

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide (CID 146547731) is N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide?
The InChIKey is ATQSEDRLXLDBLC-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13(2)24(20,21)19-16-8-5-14(6-9-16)3-4-15-7-10-17-18(11-15)23-12-22-17/h3-11,13,19H,12H2,1-2H3/b4-3+.
What are the key properties of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide?
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide has a molecular weight of 345.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 146547731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).