4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

C23H25N3O3S — CID 55491399

IUPAC4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C23H25N3O3S/c1-2-14-24-30(28,29)22-12-10-21(11-13-22)23(27)26-18-16-25(17-19-26)15-6-9-20-7-4-3-5-8-20/h1,3-13,24H,14-19H2/b9-6+
InChIKeyDXDLLQXCAMXWAN-RMKNXTFCSA-N
MW423.54 g/mol
LogP2.07
Rot. Bonds7

About 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 55491399) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID55491399
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C23H25N3O3S/c1-2-14-24-30(28,29)22-12-10-21(11-13-22)23(27)26-18-16-25(17-19-26)15-6-9-20-7-4-3-5-8-20/h1,3-13,24H,14-19H2/b9-6+
InChIKeyDXDLLQXCAMXWAN-RMKNXTFCSA-N
XLogP2.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 134061815
N,N-dimethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2422630
N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 17200401
4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 17466659
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55957916
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295151
(E)-2-phenyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]ethenesulfonamide
CID 55349767
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043130
N-[2-chloro-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46778433
N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55586386

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 55491399) is 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is DXDLLQXCAMXWAN-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-2-14-24-30(28,29)22-12-10-21(11-13-22)23(27)26-18-16-25(17-19-26)15-6-9-20-7-4-3-5-8-20/h1,3-13,24H,14-19H2/b9-6+.
What are the key properties of 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 55491399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).