(4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone

C18H19Cl2N3O3S — CID 71914403

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone
SMILESCc1ncc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1Cl
InChIInChI=1S/C18H19Cl2N3O3S/c1-13-16(19)17(20)15(11-21-13)18(24)22-7-9-23(10-8-22)27(25,26)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
InChIKeyAROGLSJMLGAUJA-UHFFFAOYSA-N
MW428.34 g/mol
LogP2.98
Rot. Bonds4

About (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone

(4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone (PubChem CID 71914403) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone
PubChem CID71914403
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone
SMILESCc1ncc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1Cl
InChIInChI=1S/C18H19Cl2N3O3S/c1-13-16(19)17(20)15(11-21-13)18(24)22-7-9-23(10-8-22)27(25,26)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
InChIKeyAROGLSJMLGAUJA-UHFFFAOYSA-N
XLogP2.98
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 9298842
(4-benzylsulfonylpiperazin-1-yl)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
CID 27757260
[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365411
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805305
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
CID 32647739
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone (CID 71914403) is (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone is Cc1ncc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1Cl.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone?
The InChIKey is AROGLSJMLGAUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3S/c1-13-16(19)17(20)15(11-21-13)18(24)22-7-9-23(10-8-22)27(25,26)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone has a molecular weight of 428.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 71914403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).