1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine

C12H16ClFN2O2S — CID 120874315

IUPAC1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine
SMILESNC1CCN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H16ClFN2O2S/c13-11-7-9(1-2-12(11)14)8-19(17,18)16-5-3-10(15)4-6-16/h1-2,7,10H,3-6,8,15H2
InChIKeyBNNSIKJOXRLSQJ-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.73
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine

1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine (PubChem CID 120874315) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine
PubChem CID120874315
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine
SMILESNC1CCN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H16ClFN2O2S/c13-11-7-9(1-2-12(11)14)8-19(17,18)16-5-3-10(15)4-6-16/h1-2,7,10H,3-6,8,15H2
InChIKeyBNNSIKJOXRLSQJ-UHFFFAOYSA-N
XLogP1.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Chlorobenzyl)sulfonyl]piperidine
CID 714986
1-[(2-Chlorobenzyl)sulfonyl]-2-methylpiperidine
CID 2990591
4-[(4-Chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine
CID 139208492
1-[(2-Chlorobenzyl)sulfonyl]-2-ethylpiperidine
CID 2992383
N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine
CID 153338459
1-(2-fluorophenyl)-N-[3-(piperidin-1-yl)propyl]methanesulfonamide
CID 17611690
N-[3-(azepan-1-yl)propyl]-1-(2-chloro-6-fluorophenyl)methanesulfonamide
CID 17640066
4-chloro-N-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 40000282
1-(4-chlorophenyl)-N-((1-isopropylpiperidin-4-yl)methyl)methanesulfonamide
CID 16887590
1-(2-chlorophenyl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]methanesulfonamide
CID 16887758
1-(2-chlorophenyl)-N-((1-(cyclopropylsulfonyl)piperidin-4-yl)methyl)methanesulfonamide
CID 49686377
1-({1-[(3-Chlorophenyl)methanesulfonyl]piperidin-4-YL}methyl)azepane
CID 50848128

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine (CID 120874315) is 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine is NC1CCN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine?
The InChIKey is BNNSIKJOXRLSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c13-11-7-9(1-2-12(11)14)8-19(17,18)16-5-3-10(15)4-6-16/h1-2,7,10H,3-6,8,15H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine?
1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine has a molecular weight of 306.79 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]piperidin-4-amine is sourced from PubChem (CID 120874315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).