[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone

C21H25ClN2O3S — CID 39928527

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O3S/c1-2-15-28(26,27)20-6-4-3-5-19(20)21(25)24-13-11-23(12-14-24)16-17-7-9-18(22)10-8-17/h3-10H,2,11-16H2,1H3
InChIKeyCQAUBUAOXCUXOI-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.48
Rot. Bonds6

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone (PubChem CID 39928527) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone
PubChem CID39928527
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O3S/c1-2-15-28(26,27)20-6-4-3-5-19(20)21(25)24-13-11-23(12-14-24)16-17-7-9-18(22)10-8-17/h3-10H,2,11-16H2,1H3
InChIKeyCQAUBUAOXCUXOI-UHFFFAOYSA-N
XLogP3.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[4-(aminomethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119423695
(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 31314923
[2-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19325537
[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 86982540
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 55968184
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 19325526
(3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125149966
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
CID 19478103
1-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51251435
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone (CID 39928527) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone is CCCS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone?
The InChIKey is CQAUBUAOXCUXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-2-15-28(26,27)20-6-4-3-5-19(20)21(25)24-13-11-23(12-14-24)16-17-7-9-18(22)10-8-17/h3-10H,2,11-16H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone has a molecular weight of 420.96 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone is sourced from PubChem (CID 39928527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).