[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C19H26Cl2N2O3S — CID 46778189

IUPAC[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C19H26Cl2N2O3S/c1-14-3-2-8-22(12-14)19(24)16-6-9-23(10-7-16)27(25,26)13-15-4-5-17(20)18(21)11-15/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3
InChIKeyVUXITZDSERCSHC-UHFFFAOYSA-N
MW433.40 g/mol
LogP3.79
Rot. Bonds4

About [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 46778189) has the molecular formula C19H26Cl2N2O3S and a molecular weight of 433.40 g/mol. Its IUPAC name is [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID46778189
Molecular FormulaC19H26Cl2N2O3S
Molecular Weight433.40 g/mol
Exact Mass432.10
IUPAC Name[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C19H26Cl2N2O3S/c1-14-3-2-8-22(12-14)19(24)16-6-9-23(10-7-16)27(25,26)13-15-4-5-17(20)18(21)11-15/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3
InChIKeyVUXITZDSERCSHC-UHFFFAOYSA-N
XLogP3.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94015684
[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92673806
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43904545
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 30381596
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43876992
[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778208
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 28567688
(3-methylpiperidin-1-yl)-[1-(3-phenylpropylsulfonyl)piperidin-4-yl]methanone
CID 113005867
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56513256
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
CID 133201697
3-(3,4-dichlorophenoxy)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55676294

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 46778189) is [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is VUXITZDSERCSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O3S/c1-14-3-2-8-22(12-14)19(24)16-6-9-23(10-7-16)27(25,26)13-15-4-5-17(20)18(21)11-15/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3.
What are the key properties of [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 433.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 46778189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).