1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

C17H19ClFN3O2S2 — CID 7778954

IUPAC1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(SCc3c(F)cccc3Cl)nc2)CC1
InChIInChI=1S/C17H19ClFN3O2S2/c1-21-7-9-22(10-8-21)26(23,24)13-5-6-17(20-11-13)25-12-14-15(18)3-2-4-16(14)19/h2-6,11H,7-10,12H2,1H3
InChIKeyIOCMIASQQXYMBL-UHFFFAOYSA-N
MW415.94 g/mol
LogP3.10
Rot. Bonds5

About 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (PubChem CID 7778954) has the molecular formula C17H19ClFN3O2S2 and a molecular weight of 415.94 g/mol. Its IUPAC name is 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
PubChem CID7778954
Molecular FormulaC17H19ClFN3O2S2
Molecular Weight415.94 g/mol
Exact Mass415.06
IUPAC Name1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(SCc3c(F)cccc3Cl)nc2)CC1
InChIInChI=1S/C17H19ClFN3O2S2/c1-21-7-9-22(10-8-21)26(23,24)13-5-6-17(20-11-13)25-12-14-15(18)3-2-4-16(14)19/h2-6,11H,7-10,12H2,1H3
InChIKeyIOCMIASQQXYMBL-UHFFFAOYSA-N
XLogP3.10
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
CID 17412610
1-methyl-4-[(6-phenylsulfanyl-3-pyridinyl)sulfonyl]piperazine
CID 17480565
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
1-[[6-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 25409396
1-(difluoromethyl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanylmethyl]benzimidazole
CID 16625470
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43301399
4-[[6-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17390596
N-(2,6-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779570
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7561735
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27977159

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (CID 7778954) is 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(SCc3c(F)cccc3Cl)nc2)CC1.
What is the InChIKey of 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The InChIKey is IOCMIASQQXYMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2S2/c1-21-7-9-22(10-8-21)26(23,24)13-5-6-17(20-11-13)25-12-14-15(18)3-2-4-16(14)19/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine has a molecular weight of 415.94 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 7778954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).