methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride

C14H20ClFN2O4S — CID 120714588

IUPACmethyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2cc(F)ccc2C(=O)OC)C1.Cl
InChIInChI=1S/C14H19FN2O4S.ClH/c1-16-11-4-3-7-17(9-11)22(19,20)13-8-10(15)5-6-12(13)14(18)21-2;/h5-6,8,11,16H,3-4,7,9H2,1-2H3;1H
InChIKeyHOIVPNQVMGQENS-UHFFFAOYSA-N
MW366.84 g/mol
LogP1.41
Rot. Bonds4

About methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 120714588) has the molecular formula C14H20ClFN2O4S and a molecular weight of 366.84 g/mol. Its IUPAC name is methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID120714588
Molecular FormulaC14H20ClFN2O4S
Molecular Weight366.84 g/mol
Exact Mass366.08
IUPAC Namemethyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2cc(F)ccc2C(=O)OC)C1.Cl
InChIInChI=1S/C14H19FN2O4S.ClH/c1-16-11-4-3-7-17(9-11)22(19,20)13-8-10(15)5-6-12(13)14(18)21-2;/h5-6,8,11,16H,3-4,7,9H2,1-2H3;1H
InChIKeyHOIVPNQVMGQENS-UHFFFAOYSA-N
XLogP1.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119984692
methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119971509
methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 103916501
(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 94475946
methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
CID 119987926
methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120715034
methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120715277
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-amine
CID 62534665
methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate
CID 120715107

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride (CID 120714588) is methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride is CNC1CCCN(S(=O)(=O)c2cc(F)ccc2C(=O)OC)C1.Cl.
What is the InChIKey of methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is HOIVPNQVMGQENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4S.ClH/c1-16-11-4-3-7-17(9-11)22(19,20)13-8-10(15)5-6-12(13)14(18)21-2;/h5-6,8,11,16H,3-4,7,9H2,1-2H3;1H.
What are the key properties of methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 366.84 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120714588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).