2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride

C16H22ClFN2O4S — CID 119490592

IUPAC2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCNC1CCCN(C(=O)CS(=O)(=O)c2ccc(C(C)=O)c(F)c2)C1.Cl
InChIInChI=1S/C16H21FN2O4S.ClH/c1-11(20)14-6-5-13(8-15(14)17)24(22,23)10-16(21)19-7-3-4-12(9-19)18-2;/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3;1H
InChIKeyPOZQBPWFBPYSQB-UHFFFAOYSA-N
MW392.88 g/mol
LogP1.43
Rot. Bonds5

About 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride

2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119490592) has the molecular formula C16H22ClFN2O4S and a molecular weight of 392.88 g/mol. Its IUPAC name is 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119490592
Molecular FormulaC16H22ClFN2O4S
Molecular Weight392.88 g/mol
Exact Mass392.10
IUPAC Name2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCNC1CCCN(C(=O)CS(=O)(=O)c2ccc(C(C)=O)c(F)c2)C1.Cl
InChIInChI=1S/C16H21FN2O4S.ClH/c1-11(20)14-6-5-13(8-15(14)17)24(22,23)10-16(21)19-7-3-4-12(9-19)18-2;/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3;1H
InChIKeyPOZQBPWFBPYSQB-UHFFFAOYSA-N
XLogP1.43
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119493082
2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120815698
2-(2,5-difluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119490122
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490636
[2-fluoro-4-(4-fluorophenyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488820
2-(4-chlorophenyl)sulfonyl-1-(3-methylpiperidin-1-yl)ethanone
CID 112779660
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
1-[3-(methylamino)piperidin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone;hydrochloride
CID 119489160
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 125119704
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
N,3,4-trimethyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide;hydrochloride
CID 119491114
2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119492699

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride (CID 119490592) is 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride is CNC1CCCN(C(=O)CS(=O)(=O)c2ccc(C(C)=O)c(F)c2)C1.Cl.
What is the InChIKey of 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is POZQBPWFBPYSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S.ClH/c1-11(20)14-6-5-13(8-15(14)17)24(22,23)10-16(21)19-7-3-4-12(9-19)18-2;/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3;1H.
What are the key properties of 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 392.88 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119490592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).