(1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone

C22H31N3O3S — CID 143701377

IUPAC(1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
SMILES[H]/N=C/C1(C(=O)N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)CC1
InChIInChI=1S/C22H31N3O3S/c1-29(27,28)20-4-2-19(3-5-20)24-12-6-17(7-13-24)18-8-14-25(15-9-18)21(26)22(16-23)10-11-22/h2-5,16-18,23H,6-15H2,1H3/b23-16+
InChIKeyFKNFSQOJWTYJBR-XQNSMLJCSA-N
MW417.58 g/mol
LogP2.97
Rot. Bonds5

About (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone

(1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone (PubChem CID 143701377) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
PubChem CID143701377
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name(1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
SMILES[H]/N=C/C1(C(=O)N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)CC1
InChIInChI=1S/C22H31N3O3S/c1-29(27,28)20-4-2-19(3-5-20)24-12-6-17(7-13-24)18-8-14-25(15-9-18)21(26)22(16-23)10-11-22/h2-5,16-18,23H,6-15H2,1H3/b23-16+
InChIKeyFKNFSQOJWTYJBR-XQNSMLJCSA-N
XLogP2.97
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254242
[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166604975
2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 133452004
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
CID 171998151
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
CID 136529901
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 141165031

Frequently Asked Questions

What is the IUPAC name of (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone (CID 143701377) is (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone is [H]/N=C/C1(C(=O)N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)CC1.
What is the InChIKey of (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is FKNFSQOJWTYJBR-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-29(27,28)20-4-2-19(3-5-20)24-12-6-17(7-13-24)18-8-14-25(15-9-18)21(26)22(16-23)10-11-22/h2-5,16-18,23H,6-15H2,1H3/b23-16+.
What are the key properties of (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone?
(1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 417.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methanimidoylcyclopropyl)-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 143701377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).