2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

C22H35N3O3S — CID 8003679

IUPAC2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-4-18(2)20-8-10-21(11-9-20)29(27,28)24-15-13-23(14-16-24)17-22(26)25-12-6-5-7-19(25)3/h8-11,18-19H,4-7,12-17H2,1-3H3/t18-,19-/m1/s1
InChIKeyDSTNZTHRWCYJDW-RTBURBONSA-N
MW421.61 g/mol
LogP2.91
Rot. Bonds6

About 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 8003679) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID8003679
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-4-18(2)20-8-10-21(11-9-20)29(27,28)24-15-13-23(14-16-24)17-22(26)25-12-6-5-7-19(25)3/h8-11,18-19H,4-7,12-17H2,1-3H3/t18-,19-/m1/s1
InChIKeyDSTNZTHRWCYJDW-RTBURBONSA-N
XLogP2.91
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8003680
1-[(2R)-2-methylpiperidin-1-yl]-2-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]ethanone
CID 95353092
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 55648006
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8642621
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4883653
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
CID 55354283
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55411671
1-(4-butan-2-ylphenyl)sulfonyl-N,N-diethylpiperidine-4-carboxamide
CID 86870457
3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide
CID 43011312

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 8003679) is 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)cc1.
What is the InChIKey of 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is DSTNZTHRWCYJDW-RTBURBONSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-4-18(2)20-8-10-21(11-9-20)29(27,28)24-15-13-23(14-16-24)17-22(26)25-12-6-5-7-19(25)3/h8-11,18-19H,4-7,12-17H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 421.61 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8003679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).