[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone

C20H24ClN3O3S — CID 133373456

IUPAC[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cn1
InChIInChI=1S/C20H24ClN3O3S/c1-20(2,3)28(26,27)18-8-7-17(14-22-18)23-9-11-24(12-10-23)19(25)15-5-4-6-16(21)13-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyGQIBCQNAVUEDMN-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.27
Rot. Bonds3

About [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone

[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 133373456) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone
PubChem CID133373456
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cn1
InChIInChI=1S/C20H24ClN3O3S/c1-20(2,3)28(26,27)18-8-7-17(14-22-18)23-9-11-24(12-10-23)19(25)15-5-4-6-16(21)13-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyGQIBCQNAVUEDMN-UHFFFAOYSA-N
XLogP3.27
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 133360122
[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 133373545
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[1-(6-tert-butylsulfonyl-3-pyridinyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 133360026
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113079578
5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-pyridin-2-one
CID 110735948
[4-(3-chlorophenyl)piperazin-1-yl]-(5-morpholin-4-yl-2-pyridinyl)methanone
CID 109184792
N-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 113078232
(3-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181358
(3-chlorophenyl)-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 30510743
(3-chlorophenyl)-[4-[3-(2-methylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 7342325

Frequently Asked Questions

What is the IUPAC name of [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone (CID 133373456) is [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone is CC(C)(C)S(=O)(=O)c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cn1.
What is the InChIKey of [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is GQIBCQNAVUEDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-20(2,3)28(26,27)18-8-7-17(14-22-18)23-9-11-24(12-10-23)19(25)15-5-4-6-16(21)13-15/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 421.95 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 133373456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).