(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C23H30N2O3S — CID 7921552

IUPAC(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H30N2O3S/c1-17-14-19(3)23(20(4)15-17)29(27,28)25-12-10-24(11-13-25)22(26)16-18(2)21-8-6-5-7-9-21/h5-9,14-15,18H,10-13,16H2,1-4H3/t18-/m1/s1
InChIKeyKJYDEVBNLWPWKB-GOSISDBHSA-N
MW414.57 g/mol
LogP3.64
Rot. Bonds5

About (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 7921552) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID7921552
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H30N2O3S/c1-17-14-19(3)23(20(4)15-17)29(27,28)25-12-10-24(11-13-25)22(26)16-18(2)21-8-6-5-7-9-21/h5-9,14-15,18H,10-13,16H2,1-4H3/t18-/m1/s1
InChIKeyKJYDEVBNLWPWKB-GOSISDBHSA-N
XLogP3.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenoxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 71904260
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 30288288
1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565
N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
N-[4-oxo-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-2-yl]benzamide
CID 46689755
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
(2-fluorophenyl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4816855
N-methyl-N-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 991663

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 7921552) is (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is KJYDEVBNLWPWKB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-17-14-19(3)23(20(4)15-17)29(27,28)25-12-10-24(11-13-25)22(26)16-18(2)21-8-6-5-7-9-21/h5-9,14-15,18H,10-13,16H2,1-4H3/t18-/m1/s1.
What are the key properties of (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 414.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 7921552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).