1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

C14H21Cl2FN2O2S — CID 120876989

IUPAC1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCC1(C)CN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CCC1N.Cl
InChIInChI=1S/C14H20ClFN2O2S.ClH/c1-14(2)9-18(6-5-13(14)17)21(19,20)8-10-3-4-12(16)11(15)7-10;/h3-4,7,13H,5-6,8-9,17H2,1-2H3;1H
InChIKeyPGRDYXKVIBMJKS-UHFFFAOYSA-N
MW371.31 g/mol
LogP2.79
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (PubChem CID 120876989) has the molecular formula C14H21Cl2FN2O2S and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
PubChem CID120876989
Molecular FormulaC14H21Cl2FN2O2S
Molecular Weight371.31 g/mol
Exact Mass370.07
IUPAC Name1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCC1(C)CN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CCC1N.Cl
InChIInChI=1S/C14H20ClFN2O2S.ClH/c1-14(2)9-18(6-5-13(14)17)21(19,20)8-10-3-4-12(16)11(15)7-10;/h3-4,7,13H,5-6,8-9,17H2,1-2H3;1H
InChIKeyPGRDYXKVIBMJKS-UHFFFAOYSA-N
XLogP2.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride
CID 120875739
[(2R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
CID 109478282
3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]piperidin-4-amine
CID 120779763
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779646
3,3-dimethyl-1-propylsulfonylpiperidin-4-amine;hydrochloride
CID 120779816
3,3-dimethyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 120779666
1-(4-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779305
1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959718
1-(2-chloro-4-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779997
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
1-(5-chlorothiophen-2-yl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779861
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (CID 120876989) is 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride is CC1(C)CN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CCC1N.Cl.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The InChIKey is PGRDYXKVIBMJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S.ClH/c1-14(2)9-18(6-5-13(14)17)21(19,20)8-10-3-4-12(16)11(15)7-10;/h3-4,7,13H,5-6,8-9,17H2,1-2H3;1H.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride has a molecular weight of 371.31 g/mol, XLogP of 2.79, 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]-3,3-dimethylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120876989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).