[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone

C21H33N3O5S2 — CID 55556370

IUPAC[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(S(C)(=O)=O)C3)CC2)cc1
InChIInChI=1S/C21H33N3O5S2/c1-4-17(2)18-7-9-20(10-8-18)31(28,29)23-14-12-22(13-15-23)21(25)19-6-5-11-24(16-19)30(3,26)27/h7-10,17,19H,4-6,11-16H2,1-3H3
InChIKeySTMZDPCZRLHVDB-UHFFFAOYSA-N
MW471.65 g/mol
LogP1.70
Rot. Bonds6

About [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone

[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone (PubChem CID 55556370) has the molecular formula C21H33N3O5S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
PubChem CID55556370
Molecular FormulaC21H33N3O5S2
Molecular Weight471.65 g/mol
Exact Mass471.19
IUPAC Name[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(S(C)(=O)=O)C3)CC2)cc1
InChIInChI=1S/C21H33N3O5S2/c1-4-17(2)18-7-9-20(10-8-18)31(28,29)23-14-12-22(13-15-23)21(25)19-6-5-11-24(16-19)30(3,26)27/h7-10,17,19H,4-6,11-16H2,1-3H3
InChIKeySTMZDPCZRLHVDB-UHFFFAOYSA-N
XLogP1.70
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 43062320
(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 55555598
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119268600
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 55648006
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
(3R)-N-[4-[(2S)-butan-2-yl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 7145286
N-(4-butan-2-ylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3197055
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 46489746
1-(4-butan-2-ylphenyl)sulfonylpyrrolidin-3-ol
CID 62917135

Frequently Asked Questions

What is the IUPAC name of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone (CID 55556370) is [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(S(C)(=O)=O)C3)CC2)cc1.
What is the InChIKey of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The InChIKey is STMZDPCZRLHVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S2/c1-4-17(2)18-7-9-20(10-8-18)31(28,29)23-14-12-22(13-15-23)21(25)19-6-5-11-24(16-19)30(3,26)27/h7-10,17,19H,4-6,11-16H2,1-3H3.
What are the key properties of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone has a molecular weight of 471.65 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 55556370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).