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

C23H25N3O3S — CID 134061815

IUPAC3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C23H25N3O3S/c1-2-13-24-30(28,29)22-12-6-11-21(19-22)23(27)26-17-15-25(16-18-26)14-7-10-20-8-4-3-5-9-20/h1,3-12,19,24H,13-18H2/b10-7+
InChIKeyKWWZQLMXCJPGFY-JXMROGBWSA-N
MW423.54 g/mol
LogP2.07
Rot. Bonds7

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

3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 134061815) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID134061815
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C23H25N3O3S/c1-2-13-24-30(28,29)22-12-6-11-21(19-22)23(27)26-17-15-25(16-18-26)14-7-10-20-8-4-3-5-9-20/h1,3-12,19,24H,13-18H2/b10-7+
InChIKeyKWWZQLMXCJPGFY-JXMROGBWSA-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

4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55491399
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 31114867
3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27005566
(3-hydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78785217
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46610186
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 30463979
[3-(dimethylamino)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6213753
N-[2-chloro-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46778433
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38103557
(3-ethoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2970382

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 134061815) is 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is KWWZQLMXCJPGFY-JXMROGBWSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-2-13-24-30(28,29)22-12-6-11-21(19-22)23(27)26-17-15-25(16-18-26)14-7-10-20-8-4-3-5-9-20/h1,3-12,19,24H,13-18H2/b10-7+.
What are the key properties of 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
3-[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 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 134061815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).