(E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide

C17H17NO4S — CID 1484581

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4S/c1-13-2-4-15(5-3-13)11-18-23(19,20)9-8-14-6-7-16-17(10-14)22-12-21-16/h2-10,18H,11-12H2,1H3/b9-8+
InChIKeyDJYGYJZNSZPICF-CMDGGOBGSA-N
MW331.39 g/mol
LogP2.81
Rot. Bonds5

About (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide

(E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide (PubChem CID 1484581) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide
PubChem CID1484581
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4S/c1-13-2-4-15(5-3-13)11-18-23(19,20)9-8-14-6-7-16-17(10-14)22-12-21-16/h2-10,18H,11-12H2,1H3/b9-8+
InChIKeyDJYGYJZNSZPICF-CMDGGOBGSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylethenesulfonamide
CID 1484640
2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)ethenesulfonamide
CID 1484602
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
3-[[2-(4-methylphenyl)ethenylsulfonylamino]methyl]benzenesulfonamide
CID 55906600
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 15471008
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
(NZ)-N-(1,3-benzodioxol-5-ylmethylidene)-4-methylbenzenesulfonamide
CID 134998059
3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 7995029
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
(E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide
CID 75363845

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide (CID 1484581) is (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide is Cc1ccc(CNS(=O)(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide?
The InChIKey is DJYGYJZNSZPICF-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-13-2-4-15(5-3-13)11-18-23(19,20)9-8-14-6-7-16-17(10-14)22-12-21-16/h2-10,18H,11-12H2,1H3/b9-8+.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide?
(E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide is sourced from PubChem (CID 1484581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).