(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C22H29N5O4S — CID 108815679

IUPAC(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)NCCCN3CCCC3=O)CC2)cc1
InChIInChI=1S/C22H29N5O4S/c1-18-5-7-20(8-6-18)32(30,31)27-14-12-25(13-15-27)17-19(16-23)22(29)24-9-3-11-26-10-2-4-21(26)28/h5-8,17H,2-4,9-15H2,1H3,(H,24,29)/b19-17-
InChIKeySSJBWPRKGMGJTG-ZPHPHTNESA-N
MW459.57 g/mol
LogP0.84
Rot. Bonds8

About (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815679) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID108815679
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)NCCCN3CCCC3=O)CC2)cc1
InChIInChI=1S/C22H29N5O4S/c1-18-5-7-20(8-6-18)32(30,31)27-14-12-25(13-15-27)17-19(16-23)22(29)24-9-3-11-26-10-2-4-21(26)28/h5-8,17H,2-4,9-15H2,1H3,(H,24,29)/b19-17-
InChIKeySSJBWPRKGMGJTG-ZPHPHTNESA-N
XLogP0.84
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815677
(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108837251
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
CID 108829823
(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-3-(2,3-dihydroindol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815594
(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815481
(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862128
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108843541
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815564

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815679) is (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is Cc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)NCCCN3CCCC3=O)CC2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is SSJBWPRKGMGJTG-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-18-5-7-20(8-6-18)32(30,31)27-14-12-25(13-15-27)17-19(16-23)22(29)24-9-3-11-26-10-2-4-21(26)28/h5-8,17H,2-4,9-15H2,1H3,(H,24,29)/b19-17-.
What are the key properties of (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 459.57 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).