[1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone

C17H22ClNO3S — CID 4130001

IUPAC[1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C17H22ClNO3S/c1-12-9-13(2)11-19(10-12)16(20)17(7-8-17)23(21,22)15-5-3-14(18)4-6-15/h3-6,12-13H,7-11H2,1-2H3
InChIKeyBAVQRIHXEYVLGC-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.15
Rot. Bonds3

About [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone

[1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 4130001) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID4130001
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Name[1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C17H22ClNO3S/c1-12-9-13(2)11-19(10-12)16(20)17(7-8-17)23(21,22)15-5-3-14(18)4-6-15/h3-6,12-13H,7-11H2,1-2H3
InChIKeyBAVQRIHXEYVLGC-UHFFFAOYSA-N
XLogP3.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 4130001) is [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone is CC1CC(C)CN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is BAVQRIHXEYVLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-12-9-13(2)11-19(10-12)16(20)17(7-8-17)23(21,22)15-5-3-14(18)4-6-15/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone?
[1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 355.89 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonylcyclopropyl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 4130001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).