1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine

C16H18ClN3O4S2 — CID 7509881

IUPAC1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)nc3)CC2)cc1
InChIInChI=1S/C16H18ClN3O4S2/c1-13-2-4-14(5-3-13)25(21,22)19-8-10-20(11-9-19)26(23,24)15-6-7-16(17)18-12-15/h2-7,12H,8-11H2,1H3
InChIKeyVYQTWSPAMYHUAA-UHFFFAOYSA-N
MW415.92 g/mol
LogP1.74
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine

1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 7509881) has the molecular formula C16H18ClN3O4S2 and a molecular weight of 415.92 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID7509881
Molecular FormulaC16H18ClN3O4S2
Molecular Weight415.92 g/mol
Exact Mass415.04
IUPAC Name1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)nc3)CC2)cc1
InChIInChI=1S/C16H18ClN3O4S2/c1-13-2-4-14(5-3-13)25(21,22)19-8-10-20(11-9-19)26(23,24)15-6-7-16(17)18-12-15/h2-7,12H,8-11H2,1H3
InChIKeyVYQTWSPAMYHUAA-UHFFFAOYSA-N
XLogP1.74
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-[(6-chloro-3-pyridinyl)sulfonyl]-8-azaspiro[4.5]decane
CID 63160154
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60532408
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
CID 26945817
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 822460
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-[(6-chloro-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
CID 115683090
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-chloropyridine
CID 115774315
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine (CID 7509881) is 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)nc3)CC2)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is VYQTWSPAMYHUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S2/c1-13-2-4-14(5-3-13)25(21,22)19-8-10-20(11-9-19)26(23,24)15-6-7-16(17)18-12-15/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine?
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 415.92 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 7509881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).