acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

C26H32Cl2N2O6S — CID 22397435

IUPACacetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCC(=O)O.CS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIInChI=1S/C24H28Cl2N2O4S.C2H4O2/c1-33(30,31)21-4-2-3-17(15-21)24(29)28-11-7-18(8-12-28)27-13-9-19(10-14-27)32-20-5-6-22(25)23(26)16-20;1-2(3)4/h2-6,15-16,18-19H,7-14H2,1H3;1H3,(H,3,4)
InChIKeyAIDDIXZWKMBCCN-UHFFFAOYSA-N
MW571.52 g/mol
LogP4.64
Rot. Bonds5

About acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 22397435) has the molecular formula C26H32Cl2N2O6S and a molecular weight of 571.52 g/mol. Its IUPAC name is acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Nameacetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID22397435
Molecular FormulaC26H32Cl2N2O6S
Molecular Weight571.52 g/mol
Exact Mass570.14
IUPAC Nameacetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCC(=O)O.CS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIInChI=1S/C24H28Cl2N2O4S.C2H4O2/c1-33(30,31)21-4-2-3-17(15-21)24(29)28-11-7-18(8-12-28)27-13-9-19(10-14-27)32-20-5-6-22(25)23(26)16-20;1-2(3)4/h2-6,15-16,18-19H,7-14H2,1H3;1H3,(H,3,4)
InChIKeyAIDDIXZWKMBCCN-UHFFFAOYSA-N
XLogP4.64
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 71462391
[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 67169946
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 22397445
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]cyclohexanecarbonyl]benzamide
CID 10227360
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide
CID 91445396
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-methoxybenzamide
CID 23102764
4-(1-benzoylpiperidin-4-yl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204715
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide
CID 153458865
3-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
CID 67168848
(3-chlorophenyl)-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90617838
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 22397435) is acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is CC(=O)O.CS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1.
What is the InChIKey of acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is AIDDIXZWKMBCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O4S.C2H4O2/c1-33(30,31)21-4-2-3-17(15-21)24(29)28-11-7-18(8-12-28)27-13-9-19(10-14-27)32-20-5-6-22(25)23(26)16-20;1-2(3)4/h2-6,15-16,18-19H,7-14H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 571.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 22397435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).