methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

C17H19ClFN3O4S — CID 120764245

IUPACmethyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2c2cccnc2)cc1F.Cl
InChIInChI=1S/C17H18FN3O4S.ClH/c1-25-17(22)14-5-4-13(9-15(14)18)26(23,24)21-8-7-20-11-16(21)12-3-2-6-19-10-12;/h2-6,9-10,16,20H,7-8,11H2,1H3;1H
InChIKeyRWCLMMCYPSGJRW-UHFFFAOYSA-N
MW415.87 g/mol
LogP1.76
Rot. Bonds4

About methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (PubChem CID 120764245) has the molecular formula C17H19ClFN3O4S and a molecular weight of 415.87 g/mol. Its IUPAC name is methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
PubChem CID120764245
Molecular FormulaC17H19ClFN3O4S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC Namemethyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2c2cccnc2)cc1F.Cl
InChIInChI=1S/C17H18FN3O4S.ClH/c1-25-17(22)14-5-4-13(9-15(14)18)26(23,24)21-8-7-20-11-16(21)12-3-2-6-19-10-12;/h2-6,9-10,16,20H,7-8,11H2,1H3;1H
InChIKeyRWCLMMCYPSGJRW-UHFFFAOYSA-N
XLogP1.76
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride
CID 120764221
2-pyridin-3-yl-1-(3,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120763965
methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763817
1-[4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylphenyl]ethanone;hydrochloride
CID 120763835
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-2-pyridin-3-ylpiperazine
CID 120876710
2-fluoro-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 120764062
1-(3-fluorophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763589
methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763532
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764094
1-(3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763950
methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641
3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 120763620

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (CID 120764245) is methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2CCNCC2c2cccnc2)cc1F.Cl.
What is the InChIKey of methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The InChIKey is RWCLMMCYPSGJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S.ClH/c1-25-17(22)14-5-4-13(9-15(14)18)26(23,24)21-8-7-20-11-16(21)12-3-2-6-19-10-12;/h2-6,9-10,16,20H,7-8,11H2,1H3;1H.
What are the key properties of methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride has a molecular weight of 415.87 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120764245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).