1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

C20H28N4O3S — CID 6484311

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C20H28N4O3S/c1-15-5-6-19(13-16(15)2)28(26,27)23-11-9-22(10-12-23)20(25)7-8-24-18(4)14-17(3)21-24/h5-6,13-14H,7-12H2,1-4H3
InChIKeyIPJYBWTZDPSORY-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.04
Rot. Bonds5

About 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 6484311) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID6484311
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C20H28N4O3S/c1-15-5-6-19(13-16(15)2)28(26,27)23-11-9-22(10-12-23)20(25)7-8-24-18(4)14-17(3)21-24/h5-6,13-14H,7-12H2,1-4H3
InChIKeyIPJYBWTZDPSORY-UHFFFAOYSA-N
XLogP2.04
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-3,4-dimethylbenzenesulfonamide
CID 6499785
US9156811, Ddd88191
CID 58561258
1-(3,5-Dimethylpyrazolyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}butan-1-one
CID 2200267
1-[(3,4-dimethylphenyl)sulfonyl]-4-[2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499851
1-[(4-chlorophenyl)sulfonyl]-4-[2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499853
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3,5-trimethyl-N-(4-propan-2-ylphenyl)pyrazole-4-sulfonamide
CID 9550907
1,3,5-Trimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-N-[4-(propan-2-YL)phenyl]-1H-pyrazole-4-sulfonamide
CID 16009277
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 4787528
N-[2-(3,5-Dimethyl-pyrazol-1-yl)-propyl]-3,4-dimethyl-benzenesulfonamide
CID 6499786
US9156811, Ddd90115
CID 117905370
3-(4-Chloro-3,5-dimethylpyrazolyl)-1-{4-[(4-methylphenyl)sulfonyl]piperazinyl} butan-1-one
CID 2984996
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 25163266

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 6484311) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is IPJYBWTZDPSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-15-5-6-19(13-16(15)2)28(26,27)23-11-9-22(10-12-23)20(25)7-8-24-18(4)14-17(3)21-24/h5-6,13-14H,7-12H2,1-4H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 404.54 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 6484311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).