(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone

C21H26N2O3S — CID 55752420

IUPAC(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-17(2)27(25,26)20-10-8-19(9-11-20)21(24)23-14-12-22(13-15-23)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3
InChIKeySRCDCFYPOWVPLP-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.83
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone

(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone (PubChem CID 55752420) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
PubChem CID55752420
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-17(2)27(25,26)20-10-8-19(9-11-20)21(24)23-14-12-22(13-15-23)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3
InChIKeySRCDCFYPOWVPLP-UHFFFAOYSA-N
XLogP2.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-benzylpiperazine-1-carbonyl)-N-butan-2-ylbenzenesulfonamide
CID 55346373
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
4-(4-benzylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzamide
CID 109043879
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55757296
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800070
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 27671245
N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 27671578
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55791351
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55955464

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone (CID 55752420) is (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is SRCDCFYPOWVPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-17(2)27(25,26)20-10-8-19(9-11-20)21(24)23-14-12-22(13-15-23)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone?
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 386.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 55752420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).