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

C21H30N4O3S — CID 6499823

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C
InChIInChI=1S/C21H30N4O3S/c1-15-6-7-20(14-16(15)2)29(27,28)24-12-10-23(11-13-24)21(26)8-9-25-19(5)17(3)18(4)22-25/h6-7,14H,8-13H2,1-5H3
InChIKeyHYACOBXYMYFOMH-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.35
Rot. Bonds5

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

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 6499823) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
PubChem CID6499823
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C
InChIInChI=1S/C21H30N4O3S/c1-15-6-7-20(14-16(15)2)29(27,28)24-12-10-23(11-13-24)21(26)8-9-25-19(5)17(3)18(4)22-25/h6-7,14H,8-13H2,1-5H3
InChIKeyHYACOBXYMYFOMH-UHFFFAOYSA-N
XLogP2.35
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Hsp90-IN-27
CID 842058
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-3,4-dimethylbenzenesulfonamide
CID 6499785
3,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 8124894
US9156811, Ddd90023
CID 58561235
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-[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, Ddd90143
CID 58561198
US9156811, Ddd90153
CID 58561208

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 6499823) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The InChIKey is HYACOBXYMYFOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-15-6-7-20(14-16(15)2)29(27,28)24-12-10-23(11-13-24)21(26)8-9-25-19(5)17(3)18(4)22-25/h6-7,14H,8-13H2,1-5H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 418.56 g/mol, XLogP of 2.35, 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-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 6499823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).