1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride

C16H26ClFN2O4S — CID 120779271

IUPAC1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCOCCOc1ccc(F)cc1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C16H25FN2O4S.ClH/c1-16(2)11-19(7-6-15(16)18)24(20,21)14-10-12(17)4-5-13(14)23-9-8-22-3;/h4-5,10,15H,6-9,11,18H2,1-3H3;1H
InChIKeyALECHYQMKUZPBA-UHFFFAOYSA-N
MW396.91 g/mol
LogP2.02
Rot. Bonds6

About 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride

1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride (PubChem CID 120779271) has the molecular formula C16H26ClFN2O4S and a molecular weight of 396.91 g/mol. Its IUPAC name is 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
PubChem CID120779271
Molecular FormulaC16H26ClFN2O4S
Molecular Weight396.91 g/mol
Exact Mass396.13
IUPAC Name1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCOCCOc1ccc(F)cc1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C16H25FN2O4S.ClH/c1-16(2)11-19(7-6-15(16)18)24(20,21)14-10-12(17)4-5-13(14)23-9-8-22-3;/h4-5,10,15H,6-9,11,18H2,1-3H3;1H
InChIKeyALECHYQMKUZPBA-UHFFFAOYSA-N
XLogP2.02
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
1-(4-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779305
N-(cyclopropylmethyl)-1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonylpiperidin-4-amine
CID 120711444
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
CID 120778974
1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
CID 120710454
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779581
[1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 120711687
1-(2-fluoro-4-methoxyphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779398
1-(2-methoxyphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779698
N-(2-amino-2-cyclopropylethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide;hydrochloride
CID 120713286
1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-2-methylpiperazine
CID 120708128
3,3-dimethyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 120779666

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride (CID 120779271) is 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride is COCCOc1ccc(F)cc1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl.
What is the InChIKey of 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride?
The InChIKey is ALECHYQMKUZPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O4S.ClH/c1-16(2)11-19(7-6-15(16)18)24(20,21)14-10-12(17)4-5-13(14)23-9-8-22-3;/h4-5,10,15H,6-9,11,18H2,1-3H3;1H.
What are the key properties of 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride?
1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride has a molecular weight of 396.91 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120779271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).