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

C22H32N4O4S — CID 108837251

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H32N4O4S/c1-3-4-15-30-16-5-10-24-22(27)20(17-23)18-25-11-13-26(14-12-25)31(28,29)21-8-6-19(2)7-9-21/h6-9,18H,3-5,10-16H2,1-2H3,(H,24,27)/b20-18-
InChIKeyUSXSBFADTNTWGT-ZZEZOPTASA-N
MW448.59 g/mol
LogP2.03
Rot. Bonds11

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

(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide (PubChem CID 108837251) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
PubChem CID108837251
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H32N4O4S/c1-3-4-15-30-16-5-10-24-22(27)20(17-23)18-25-11-13-26(14-12-25)31(28,29)21-8-6-19(2)7-9-21/h6-9,18H,3-5,10-16H2,1-2H3,(H,24,27)/b20-18-
InChIKeyUSXSBFADTNTWGT-ZZEZOPTASA-N
XLogP2.03
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.03
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)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108837249
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815679
(Z)-N-(3-butoxypropyl)-2-cyano-3-piperazin-1-ylprop-2-enamide
CID 108836899
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854343
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
CID 108829823
methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108837252
(Z)-N-(3-butoxypropyl)-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108836963
ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108827224
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108834207
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108843541
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840967

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide (CID 108837251) is (Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide?
The InChIKey is USXSBFADTNTWGT-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-3-4-15-30-16-5-10-24-22(27)20(17-23)18-25-11-13-26(14-12-25)31(28,29)21-8-6-19(2)7-9-21/h6-9,18H,3-5,10-16H2,1-2H3,(H,24,27)/b20-18-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide has a molecular weight of 448.59 g/mol, XLogP of 2.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 108837251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).