[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone

C19H23Cl2N3O3S — CID 55986294

IUPAC[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
SMILESC#CCN1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C19H23Cl2N3O3S/c1-2-8-22-9-6-15(7-10-22)19(25)23-11-13-24(14-12-23)28(26,27)17-5-3-4-16(20)18(17)21/h1,3-5,15H,6-14H2
InChIKeyGWMKMHKTKGZUHN-UHFFFAOYSA-N
MW444.38 g/mol
LogP2.17
Rot. Bonds4

About [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone

[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone (PubChem CID 55986294) has the molecular formula C19H23Cl2N3O3S and a molecular weight of 444.38 g/mol. Its IUPAC name is [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
PubChem CID55986294
Molecular FormulaC19H23Cl2N3O3S
Molecular Weight444.38 g/mol
Exact Mass443.08
IUPAC Name[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
SMILESC#CCN1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C19H23Cl2N3O3S/c1-2-8-22-9-6-15(7-10-22)19(25)23-11-13-24(14-12-23)28(26,27)17-5-3-4-16(20)18(17)21/h1,3-5,15H,6-14H2
InChIKeyGWMKMHKTKGZUHN-UHFFFAOYSA-N
XLogP2.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
cyclopentyl-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone
CID 24945401
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone
CID 51951007
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 39975356
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
N-(2,3-dichlorophenyl)-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27186727
3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 78862170
3-amino-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678970
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 55702670
2-amino-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 119265778

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
The IUPAC name of [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone (CID 55986294) is [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone is C#CCN1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)CC1.
What is the InChIKey of [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
The InChIKey is GWMKMHKTKGZUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3S/c1-2-8-22-9-6-15(7-10-22)19(25)23-11-13-24(14-12-23)28(26,27)17-5-3-4-16(20)18(17)21/h1,3-5,15H,6-14H2.
What are the key properties of [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone has a molecular weight of 444.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone is sourced from PubChem (CID 55986294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).