(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide

C17H22N4O3S — CID 40758746

IUPAC(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H22N4O3S/c1-3-8-19-17(22)14(2)20-9-11-21(12-10-20)25(23,24)16-7-5-4-6-15(16)13-18/h3-7,14H,1,8-12H2,2H3,(H,19,22)/t14-/m0/s1
InChIKeyCSDUALNMYNSTGT-AWEZNQCLSA-N
MW362.46 g/mol
LogP0.56
Rot. Bonds6

About (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide

(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide (PubChem CID 40758746) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
PubChem CID40758746
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H22N4O3S/c1-3-8-19-17(22)14(2)20-9-11-21(12-10-20)25(23,24)16-7-5-4-6-15(16)13-18/h3-7,14H,1,8-12H2,2H3,(H,19,22)/t14-/m0/s1
InChIKeyCSDUALNMYNSTGT-AWEZNQCLSA-N
XLogP0.56
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
CID 9493487
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 27253011
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9493919
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]propanamide
CID 110750534
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2533044
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9286693
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286682
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110708874
N-prop-2-enyl-2-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)propanamide
CID 42896207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide (CID 40758746) is (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide?
The InChIKey is CSDUALNMYNSTGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-8-19-17(22)14(2)20-9-11-21(12-10-20)25(23,24)16-7-5-4-6-15(16)13-18/h3-7,14H,1,8-12H2,2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide?
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide has a molecular weight of 362.46 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 40758746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).