2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol

C18H27ClFN3O3S — CID 131931460

IUPAC2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1cc(S(=O)(=O)N2CCC(N3CCN(CCO)CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C18H27ClFN3O3S/c1-14-12-18(16(19)13-17(14)20)27(25,26)23-4-2-15(3-5-23)22-8-6-21(7-9-22)10-11-24/h12-13,15,24H,2-11H2,1H3
InChIKeyZMIHBLLDFGGURR-UHFFFAOYSA-N
MW419.95 g/mol
LogP1.55
Rot. Bonds5

About 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol

2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 131931460) has the molecular formula C18H27ClFN3O3S and a molecular weight of 419.95 g/mol. Its IUPAC name is 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol
PubChem CID131931460
Molecular FormulaC18H27ClFN3O3S
Molecular Weight419.95 g/mol
Exact Mass419.14
IUPAC Name2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1cc(S(=O)(=O)N2CCC(N3CCN(CCO)CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C18H27ClFN3O3S/c1-14-12-18(16(19)13-17(14)20)27(25,26)23-4-2-15(3-5-23)22-8-6-21(7-9-22)10-11-24/h12-13,15,24H,2-11H2,1H3
InChIKeyZMIHBLLDFGGURR-UHFFFAOYSA-N
XLogP1.55
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,5-difluoro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84591436
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978143
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971913
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977593
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779646
(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665189
2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309886
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302
2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43428221
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777896

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol (CID 131931460) is 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol is Cc1cc(S(=O)(=O)N2CCC(N3CCN(CCO)CC3)CC2)c(Cl)cc1F.
What is the InChIKey of 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is ZMIHBLLDFGGURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN3O3S/c1-14-12-18(16(19)13-17(14)20)27(25,26)23-4-2-15(3-5-23)22-8-6-21(7-9-22)10-11-24/h12-13,15,24H,2-11H2,1H3.
What are the key properties of 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 419.95 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 131931460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).