(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide

C22H22N4O5S — CID 108841713

IUPAC(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O5S/c23-13-18(22(27)24-14-17-6-7-20-21(12-17)31-16-30-20)15-25-8-10-26(11-9-25)32(28,29)19-4-2-1-3-5-19/h1-7,12,15H,8-11,14,16H2,(H,24,27)/b18-15-
InChIKeyKDCUMTKUOXHWPZ-SDXDJHTJSA-N
MW454.51 g/mol
LogP1.45
Rot. Bonds6

About (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide

(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide (PubChem CID 108841713) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
PubChem CID108841713
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O5S/c23-13-18(22(27)24-14-17-6-7-20-21(12-17)31-16-30-20)15-25-8-10-26(11-9-25)32(28,29)19-4-2-1-3-5-19/h1-7,12,15H,8-11,14,16H2,(H,24,27)/b18-15-
InChIKeyKDCUMTKUOXHWPZ-SDXDJHTJSA-N
XLogP1.45
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841480
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840967
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108841639
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98341416
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854343
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854292
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829399
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824562
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide (CID 108841713) is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide is N#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide?
The InChIKey is KDCUMTKUOXHWPZ-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H22N4O5S/c23-13-18(22(27)24-14-17-6-7-20-21(12-17)31-16-30-20)15-25-8-10-26(11-9-25)32(28,29)19-4-2-1-3-5-19/h1-7,12,15H,8-11,14,16H2,(H,24,27)/b18-15-.
What are the key properties of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide?
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide has a molecular weight of 454.51 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108841713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).