(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C24H28N4O5S — CID 108847266

IUPAC(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H28N4O5S/c1-18(19-9-10-22(32-2)23(15-19)33-3)26-24(29)20(16-25)17-27-11-13-28(14-12-27)34(30,31)21-7-5-4-6-8-21/h4-10,15,17-18H,11-14H2,1-3H3,(H,26,29)/b20-17-
InChIKeyWOYPYFSUSFCXLC-JZJYNLBNSA-N
MW484.58 g/mol
LogP2.29
Rot. Bonds8

About (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108847266) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID108847266
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H28N4O5S/c1-18(19-9-10-22(32-2)23(15-19)33-3)26-24(29)20(16-25)17-27-11-13-28(14-12-27)34(30,31)21-7-5-4-6-8-21/h4-10,15,17-18H,11-14H2,1-3H3,(H,26,29)/b20-17-
InChIKeyWOYPYFSUSFCXLC-JZJYNLBNSA-N
XLogP2.29
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.29
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]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-1-ylprop-2-enamide
CID 108847029
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846964
1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108847185
ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108847216
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847176
(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846955
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
CID 108829823
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(N-methylanilino)prop-2-enamide
CID 108847055
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840967
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847191

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 108847266) is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC.
What is the InChIKey of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is WOYPYFSUSFCXLC-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-18(19-9-10-22(32-2)23(15-19)33-3)26-24(29)20(16-25)17-27-11-13-28(14-12-27)34(30,31)21-7-5-4-6-8-21/h4-10,15,17-18H,11-14H2,1-3H3,(H,26,29)/b20-17-.
What are the key properties of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 484.58 g/mol, XLogP of 2.29, 8 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]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).