(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

C20H18Cl2N4O3S — CID 108825732

IUPAC(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H18Cl2N4O3S/c21-16-6-7-18(22)19(12-16)24-20(27)15(13-23)14-25-8-10-26(11-9-25)30(28,29)17-4-2-1-3-5-17/h1-7,12,14H,8-11H2,(H,24,27)/b15-14-
InChIKeyKAZQSHXPXKLQDI-PFONDFGASA-N
MW465.36 g/mol
LogP3.35
Rot. Bonds5

About (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (PubChem CID 108825732) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
PubChem CID108825732
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H18Cl2N4O3S/c21-16-6-7-18(22)19(12-16)24-20(27)15(13-23)14-25-8-10-26(11-9-25)30(28,29)17-4-2-1-3-5-17/h1-7,12,14H,8-11H2,(H,24,27)/b15-14-
InChIKeyKAZQSHXPXKLQDI-PFONDFGASA-N
XLogP3.35
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825493
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108825445
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-piperazin-1-ylprop-2-enamide
CID 108825381
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 108825604
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825682
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854343
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108843541
3-[[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825380
ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108825411
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690459

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (CID 108825732) is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is N#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The InChIKey is KAZQSHXPXKLQDI-PFONDFGASA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c21-16-6-7-18(22)19(12-16)24-20(27)15(13-23)14-25-8-10-26(11-9-25)30(28,29)17-4-2-1-3-5-17/h1-7,12,14H,8-11H2,(H,24,27)/b15-14-.
What are the key properties of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide has a molecular weight of 465.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108825732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).