[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone

C23H30N2O3S — CID 7944164

IUPAC[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C23H30N2O3S/c1-5-19(4)20-6-8-22(9-7-20)29(27,28)25-12-10-24(11-13-25)23(26)21-15-17(2)14-18(3)16-21/h6-9,14-16,19H,5,10-13H2,1-4H3/t19-/m1/s1
InChIKeyHHVVZQQQWZHEIJ-LJQANCHMSA-N
MW414.57 g/mol
LogP3.96
Rot. Bonds5

About [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone

[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 7944164) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID7944164
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C23H30N2O3S/c1-5-19(4)20-6-8-22(9-7-20)29(27,28)25-12-10-24(11-13-25)23(26)21-15-17(2)14-18(3)16-21/h6-9,14-16,19H,5,10-13H2,1-4H3/t19-/m1/s1
InChIKeyHHVVZQQQWZHEIJ-LJQANCHMSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51146569
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 43011160
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 43022485
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 42905627
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119268600
[2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methoxyacetate
CID 9230162
[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 26677296
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 145027348
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119684565

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone (CID 7944164) is [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone is CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)cc(C)c3)CC2)cc1.
What is the InChIKey of [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is HHVVZQQQWZHEIJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-5-19(4)20-6-8-22(9-7-20)29(27,28)25-12-10-24(11-13-25)23(26)21-15-17(2)14-18(3)16-21/h6-9,14-16,19H,5,10-13H2,1-4H3/t19-/m1/s1.
What are the key properties of [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone?
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 414.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 7944164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).