[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone

C21H24N2O3S — CID 6621528

IUPAC[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-17-7-9-19(10-8-17)27(25,26)21(11-12-21)20(24)23-15-13-22(14-16-23)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyHJJQAFFVSCTOMA-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.65
Rot. Bonds4

About [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone

[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 6621528) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID6621528
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-17-7-9-19(10-8-17)27(25,26)21(11-12-21)20(24)23-15-13-22(14-16-23)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyHJJQAFFVSCTOMA-UHFFFAOYSA-N
XLogP2.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-4-[3-(methylsulfonyl)phenyl]piperazine
CID 45380179
N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide
CID 5309738
N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 2112121
1-[(4-methylphenyl)sulfonyl]-N-[3-(methylthio)phenyl]cyclopropanecarboxamide
CID 6621576
1-(2,3-Dihydroindol-1-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 759092
4-{3-[(4-Bromophenyl)sulfonyl]propanoyl}-2-methyl-1-(3-methylphenyl)piperazine
CID 4293414
[4-(2-Fluorophenyl)piperazin-1-yl]{1-[(4-methylphenyl)sulfonyl]piperidin-2-yl}methanone
CID 9551439
2-(Benzylthio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 882075
Cyclopropanecarboxylic acid (3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-amide
CID 10254142
2-(4-(Methylsulfonyl)phenyl)-3-phenylthiazolidin-4-one
CID 10359484
N,N-Diethyl-2-[(4-ethyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 10475401
(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049712

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone (CID 6621528) is [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is HJJQAFFVSCTOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-17-7-9-19(10-8-17)27(25,26)21(11-12-21)20(24)23-15-13-22(14-16-23)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone?
[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 384.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 6621528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).