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

C22H16ClNO5S — CID 169494312

IUPACN-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClNO5S/c23-17-5-9-19(10-6-17)30(26,27)24-18-7-3-16(4-8-18)20(25)11-1-15-2-12-21-22(13-15)29-14-28-21/h1-13,24H,14H2/b11-1+
InChIKeyMJGNTFBYJUOFQC-QQDOKKFESA-N
MW441.89 g/mol
LogP4.77
Rot. Bonds6

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

N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide (PubChem CID 169494312) has the molecular formula C22H16ClNO5S and a molecular weight of 441.89 g/mol. Its IUPAC name is N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
PubChem CID169494312
Molecular FormulaC22H16ClNO5S
Molecular Weight441.89 g/mol
Exact Mass441.04
IUPAC NameN-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClNO5S/c23-17-5-9-19(10-6-17)30(26,27)24-18-7-3-16(4-8-18)20(25)11-1-15-2-12-21-22(13-15)29-14-28-21/h1-13,24H,14H2/b11-1+
InChIKeyMJGNTFBYJUOFQC-QQDOKKFESA-N
XLogP4.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
CID 92948753
3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 3543061
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide
CID 696656
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528886
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide (CID 169494312) is N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide is O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide?
The InChIKey is MJGNTFBYJUOFQC-QQDOKKFESA-N. The full InChI is InChI=1S/C22H16ClNO5S/c23-17-5-9-19(10-6-17)30(26,27)24-18-7-3-16(4-8-18)20(25)11-1-15-2-12-21-22(13-15)29-14-28-21/h1-13,24H,14H2/b11-1+.
What are the key properties of N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide?
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide has a molecular weight of 441.89 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 169494312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).