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

C21H27N3O4S — CID 46610186

IUPAC3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)CC3CCCC3)CC2)c1
InChIInChI=1S/C21H27N3O4S/c1-2-10-22-29(27,28)19-9-5-8-18(16-19)21(26)24-13-11-23(12-14-24)20(25)15-17-6-3-4-7-17/h1,5,8-9,16-17,22H,3-4,6-7,10-15H2
InChIKeyHSJPEZUTXZUQHK-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.46
Rot. Bonds6

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

3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 46610186) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID46610186
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)CC3CCCC3)CC2)c1
InChIInChI=1S/C21H27N3O4S/c1-2-10-22-29(27,28)19-9-5-8-18(16-19)21(26)24-13-11-23(12-14-24)20(25)15-17-6-3-4-7-17/h1,5,8-9,16-17,22H,3-4,6-7,10-15H2
InChIKeyHSJPEZUTXZUQHK-UHFFFAOYSA-N
XLogP1.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.46
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-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 30806723
N-cyclohexyl-N-methyl-4-[3-(prop-2-ynylsulfamoyl)benzoyl]piperazine-1-sulfonamide
CID 55599290
3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27005566
3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 134061815
3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 46533294
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 31114867
3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 51325401
3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55924570
N-cyclohexyl-N-cyclopropyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 47789881
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 30463979
4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 17466659

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 46610186) is 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)CC3CCCC3)CC2)c1.
What is the InChIKey of 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is HSJPEZUTXZUQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-2-10-22-29(27,28)19-9-5-8-18(16-19)21(26)24-13-11-23(12-14-24)20(25)15-17-6-3-4-7-17/h1,5,8-9,16-17,22H,3-4,6-7,10-15H2.
What are the key properties of 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 46610186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).