3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

C21H22FN3O3S — CID 31114867

IUPAC3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C21H22FN3O3S/c1-2-10-23-29(27,28)19-8-5-7-17(15-19)21(26)25-13-11-24(12-14-25)16-18-6-3-4-9-20(18)22/h1,3-9,15,23H,10-14,16H2
InChIKeyXVTMFHDSOZTJAV-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.70
Rot. Bonds6

About 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 31114867) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID31114867
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C21H22FN3O3S/c1-2-10-23-29(27,28)19-8-5-7-17(15-19)21(26)25-13-11-24(12-14-25)16-18-6-3-4-9-20(18)22/h1,3-9,15,23H,10-14,16H2
InChIKeyXVTMFHDSOZTJAV-UHFFFAOYSA-N
XLogP1.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.70
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-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
N-[(2-fluorophenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 27009215
3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 134061815
3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27005566
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 30463979
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide
CID 38274587
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46610186
N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8641874
3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 46523841
3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 46533294
N-[3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 30476118
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 31114867) is 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is XVTMFHDSOZTJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-2-10-23-29(27,28)19-8-5-7-17(15-19)21(26)25-13-11-24(12-14-25)16-18-6-3-4-9-20(18)22/h1,3-9,15,23H,10-14,16H2.
What are the key properties of 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 415.49 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 31114867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).