1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone

C20H24N2O3S — CID 4042358

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C20H24N2O3S/c1-16-8-9-19(14-17(16)2)26(24,25)22-12-10-21(11-13-22)20(23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyNUJYEPJRICGCLY-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone (PubChem CID 4042358) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
PubChem CID4042358
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C20H24N2O3S/c1-16-8-9-19(14-17(16)2)26(24,25)22-12-10-21(11-13-22)20(23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyNUJYEPJRICGCLY-UHFFFAOYSA-N
XLogP2.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-(3-Cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24744027
Cyclohexyl(4-(naphthalen-1-ylsulfonyl)piperazin-1-yl)methanone
CID 3868445
Cyclohexyl(2,2-dimethyl-4-(naphthalen-1-ylsulfonyl)piperazin-1-yl)methanone
CID 24944801
1-(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 42625791
Sulfonamide deriv., 7c
CID 3433937
4-(3,4-Dihydroisoquinolin-2(1h)-Ylcarbonyl)benzenesulfonamide
CID 91827505
4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134158397
4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145959374
4-[4-(Phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 146048142
3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
3-{4-[(isobutylamino)sulfonyl]phenyl}-N-(2-phenylethyl)propanamide
CID 1289346
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-phenylacetamide
CID 2569005

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone (CID 4042358) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is NUJYEPJRICGCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-16-8-9-19(14-17(16)2)26(24,25)22-12-10-21(11-13-22)20(23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 372.49 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 4042358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).