[1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone

C22H27N3O4S — CID 95799605

IUPAC[1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CCC(C(=O)c4ccnn4C)CC3)CC2)cc1C
InChIInChI=1S/C22H27N3O4S/c1-15-4-5-18(14-16(15)2)30(28,29)22(9-10-22)21(27)25-12-7-17(8-13-25)20(26)19-6-11-23-24(19)3/h4-6,11,14,17H,7-10,12-13H2,1-3H3
InChIKeyOWKQPLMYZBPCCJ-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.46
Rot. Bonds5

About [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone

[1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 95799605) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID95799605
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name[1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CCC(C(=O)c4ccnn4C)CC3)CC2)cc1C
InChIInChI=1S/C22H27N3O4S/c1-15-4-5-18(14-16(15)2)30(28,29)22(9-10-22)21(27)25-12-7-17(8-13-25)20(26)19-6-11-23-24(19)3/h4-6,11,14,17H,7-10,12-13H2,1-3H3
InChIKeyOWKQPLMYZBPCCJ-UHFFFAOYSA-N
XLogP2.46
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone (CID 95799605) is [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone is Cc1ccc(S(=O)(=O)C2(C(=O)N3CCC(C(=O)c4ccnn4C)CC3)CC2)cc1C.
What is the InChIKey of [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is OWKQPLMYZBPCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15-4-5-18(14-16(15)2)30(28,29)22(9-10-22)21(27)25-12-7-17(8-13-25)20(26)19-6-11-23-24(19)3/h4-6,11,14,17H,7-10,12-13H2,1-3H3.
What are the key properties of [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone?
[1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 429.54 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3,4-dimethylphenyl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 95799605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).