(2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C22H35N3O3S — CID 40973112

IUPAC(2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H35N3O3S/c1-18(21(26)24-12-6-5-7-13-24)23-14-16-25(17-15-23)29(27,28)20-10-8-19(9-11-20)22(2,3)4/h8-11,18H,5-7,12-17H2,1-4H3/t18-/m1/s1
InChIKeyWAKGHUCCSACPSB-GOSISDBHSA-N
MW421.61 g/mol
LogP2.69
Rot. Bonds4

About (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one

(2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 40973112) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID40973112
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name(2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H35N3O3S/c1-18(21(26)24-12-6-5-7-13-24)23-14-16-25(17-15-23)29(27,28)20-10-8-19(9-11-20)22(2,3)4/h8-11,18H,5-7,12-17H2,1-4H3/t18-/m1/s1
InChIKeyWAKGHUCCSACPSB-GOSISDBHSA-N
XLogP2.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
4-Methyl-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 751041
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357145
N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-N-ethyl-acetamide
CID 478418
3,3-Dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
(3R)-1-hydroxy-4-(4-phenylphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione
CID 56835168
4-Methyl-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 141659839
4-(4-Tert-butylphenylsulfonyl)piperazin-2-one
CID 2465157
N,2,4,6-tetramethyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 969832
N-cyclohexyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 1006987
N-cyclohexyl-4-methyl-N-[2-(morpholin-4-yl)-2-oxoethyl]benzenesulfonamide
CID 1154655

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 40973112) is (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one is C[C@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is WAKGHUCCSACPSB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-18(21(26)24-12-6-5-7-13-24)23-14-16-25(17-15-23)29(27,28)20-10-8-19(9-11-20)22(2,3)4/h8-11,18H,5-7,12-17H2,1-4H3/t18-/m1/s1.
What are the key properties of (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
(2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 421.61 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 40973112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).