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

C20H20ClN3O3S — CID 27005566

IUPAC3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-2-10-22-28(26,27)17-7-5-6-16(15-17)20(25)24-13-11-23(12-14-24)19-9-4-3-8-18(19)21/h1,3-9,15,22H,10-14H2
InChIKeyXKLNXMVTSIKEIE-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.21
Rot. Bonds5

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

3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 27005566) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID27005566
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-2-10-22-28(26,27)17-7-5-6-16(15-17)20(25)24-13-11-23(12-14-24)19-9-4-3-8-18(19)21/h1,3-9,15,22H,10-14H2
InChIKeyXKLNXMVTSIKEIE-UHFFFAOYSA-N
XLogP2.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.21
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

N-(4-chlorophenyl)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26693557
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46610186
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 31114867
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
N-cyclohexyl-N-methyl-4-[3-(prop-2-ynylsulfamoyl)benzoyl]piperazine-1-sulfonamide
CID 55599290
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9209986
3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 51325401
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 30463979
N-(2-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 4806668
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 27005566) is 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1.
What is the InChIKey of 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is XKLNXMVTSIKEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-2-10-22-28(26,27)17-7-5-6-16(15-17)20(25)24-13-11-23(12-14-24)19-9-4-3-8-18(19)21/h1,3-9,15,22H,10-14H2.
What are the key properties of 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 417.92 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 27005566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).