(3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone

C18H21Cl2N3O3S — CID 72550224

IUPAC(3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H21Cl2N3O3S/c1-11-18(12(2)22(3)21-11)27(25,26)23-8-6-13(7-9-23)17(24)14-4-5-15(19)16(20)10-14/h4-5,10,13H,6-9H2,1-3H3
InChIKeyHGVPENVIWXZAFS-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.63
Rot. Bonds4

About (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone

(3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone (PubChem CID 72550224) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone
PubChem CID72550224
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC Name(3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H21Cl2N3O3S/c1-11-18(12(2)22(3)21-11)27(25,26)23-8-6-13(7-9-23)17(24)14-4-5-15(19)16(20)10-14/h4-5,10,13H,6-9H2,1-3H3
InChIKeyHGVPENVIWXZAFS-UHFFFAOYSA-N
XLogP3.63
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone (CID 72550224) is (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is HGVPENVIWXZAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S/c1-11-18(12(2)22(3)21-11)27(25,26)23-8-6-13(7-9-23)17(24)14-4-5-15(19)16(20)10-14/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
(3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 430.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 72550224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).