1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone

C19H30N4O3S — CID 124589148

IUPAC1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone
SMILESCc1cccc(N2CCN(S(=O)(=O)CC(=O)N3C[C@H](C)N[C@@H](C)C3)CC2)c1
InChIInChI=1S/C19H30N4O3S/c1-15-5-4-6-18(11-15)21-7-9-23(10-8-21)27(25,26)14-19(24)22-12-16(2)20-17(3)13-22/h4-6,11,16-17,20H,7-10,12-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyXOFUUWZWIRZXJC-IRXDYDNUSA-N
MW394.54 g/mol
LogP0.66
Rot. Bonds4

About 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone

1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone (PubChem CID 124589148) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone
PubChem CID124589148
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone
SMILESCc1cccc(N2CCN(S(=O)(=O)CC(=O)N3C[C@H](C)N[C@@H](C)C3)CC2)c1
InChIInChI=1S/C19H30N4O3S/c1-15-5-4-6-18(11-15)21-7-9-23(10-8-21)27(25,26)14-19(24)22-12-16(2)20-17(3)13-22/h4-6,11,16-17,20H,7-10,12-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyXOFUUWZWIRZXJC-IRXDYDNUSA-N
XLogP0.66
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride
CID 120657575
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone
CID 60572430
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-N-(3-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 120555368
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108520633
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide;dihydrochloride
CID 119572490
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119533705
N-(3-amino-2-methylpropyl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide;dihydrochloride
CID 119997889
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide
CID 119652728
1-hexylsulfonyl-4-(3-methylphenyl)piperazine
CID 166955658
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454191
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone (CID 124589148) is 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone is Cc1cccc(N2CCN(S(=O)(=O)CC(=O)N3C[C@H](C)N[C@@H](C)C3)CC2)c1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone?
The InChIKey is XOFUUWZWIRZXJC-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-15-5-4-6-18(11-15)21-7-9-23(10-8-21)27(25,26)14-19(24)22-12-16(2)20-17(3)13-22/h4-6,11,16-17,20H,7-10,12-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone?
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone has a molecular weight of 394.54 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone is sourced from PubChem (CID 124589148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).