methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate

C15H21FN2O4S — CID 120778974

IUPACmethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1S(=O)(=O)N1CCC(N)C(C)(C)C1
InChIInChI=1S/C15H21FN2O4S/c1-15(2)9-18(7-6-13(15)17)23(20,21)12-5-4-10(16)8-11(12)14(19)22-3/h4-5,8,13H,6-7,9,17H2,1-3H3
InChIKeyJYGHPHNLGIGZHM-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate

methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate (PubChem CID 120778974) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
PubChem CID120778974
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1S(=O)(=O)N1CCC(N)C(C)(C)C1
InChIInChI=1S/C15H21FN2O4S/c1-15(2)9-18(7-6-13(15)17)23(20,21)12-5-4-10(16)8-11(12)14(19)22-3/h4-5,8,13H,6-7,9,17H2,1-3H3
InChIKeyJYGHPHNLGIGZHM-UHFFFAOYSA-N
XLogP1.36
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
CID 120779112
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride
CID 120779111
1-(4-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779305
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 120779215
1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779271
3,3-dimethyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 120779666
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate
CID 120778972
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
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
methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 103916501

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate?
The IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate (CID 120778974) is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate.
What is the SMILES notation for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate?
The canonical SMILES for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate is COC(=O)c1cc(F)ccc1S(=O)(=O)N1CCC(N)C(C)(C)C1.
What is the InChIKey of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate?
The InChIKey is JYGHPHNLGIGZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-15(2)9-18(7-6-13(15)17)23(20,21)12-5-4-10(16)8-11(12)14(19)22-3/h4-5,8,13H,6-7,9,17H2,1-3H3.
What are the key properties of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate?
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate has a molecular weight of 344.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate is sourced from PubChem (CID 120778974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).