1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone

C18H20ClN3O3S — CID 51134010

IUPAC1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCN(C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C18H20ClN3O3S/c1-14-16(19)6-4-7-17(14)26(24,25)22-11-9-21(10-12-22)18(23)13-15-5-2-3-8-20-15/h2-8H,9-13H2,1H3
InChIKeyXYROGCIBZCQKOK-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.12
Rot. Bonds4

About 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone

1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 51134010) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone
PubChem CID51134010
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCN(C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C18H20ClN3O3S/c1-14-16(19)6-4-7-17(14)26(24,25)22-11-9-21(10-12-22)18(23)13-15-5-2-3-8-20-15/h2-8H,9-13H2,1H3
InChIKeyXYROGCIBZCQKOK-UHFFFAOYSA-N
XLogP2.12
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56581958
1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
CID 166403542
1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56522290
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
1-[4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521395
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 26570212
N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]pyridine-2-carboxamide
CID 11639788
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9240158
1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-pyridin-2-ylethanone
CID 58041425

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone (CID 51134010) is 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone is Cc1c(Cl)cccc1S(=O)(=O)N1CCN(C(=O)Cc2ccccn2)CC1.
What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is XYROGCIBZCQKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-14-16(19)6-4-7-17(14)26(24,25)22-11-9-21(10-12-22)18(23)13-15-5-2-3-8-20-15/h2-8H,9-13H2,1H3.
What are the key properties of 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone?
1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 393.90 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 51134010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).