methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

C18H21ClFN3O4S — CID 120763817

IUPACmethyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(F)c(C)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1.Cl
InChIInChI=1S/C18H20FN3O4S.ClH/c1-12-15(19)8-14(18(23)26-2)9-17(12)27(24,25)22-7-6-21-11-16(22)13-4-3-5-20-10-13;/h3-5,8-10,16,21H,6-7,11H2,1-2H3;1H
InChIKeyVGBKYWQFKNMDON-UHFFFAOYSA-N
MW429.90 g/mol
LogP2.07
Rot. Bonds4

About methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (PubChem CID 120763817) has the molecular formula C18H21ClFN3O4S and a molecular weight of 429.90 g/mol. Its IUPAC name is methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
PubChem CID120763817
Molecular FormulaC18H21ClFN3O4S
Molecular Weight429.90 g/mol
Exact Mass429.09
IUPAC Namemethyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(F)c(C)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1.Cl
InChIInChI=1S/C18H20FN3O4S.ClH/c1-12-15(19)8-14(18(23)26-2)9-17(12)27(24,25)22-7-6-21-11-16(22)13-4-3-5-20-10-13;/h3-5,8-10,16,21H,6-7,11H2,1-2H3;1H
InChIKeyVGBKYWQFKNMDON-UHFFFAOYSA-N
XLogP2.07
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;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

methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641
methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763532
methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120764245
ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763928
methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride
CID 120764221
1-(2-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763694
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764128
2-pyridin-3-yl-1-(3,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120763965
1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763612
1-[4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylphenyl]ethanone;hydrochloride
CID 120763835
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
1-(2-bromo-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764349

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (CID 120763817) is methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is COC(=O)c1cc(F)c(C)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1.Cl.
What is the InChIKey of methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The InChIKey is VGBKYWQFKNMDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S.ClH/c1-12-15(19)8-14(18(23)26-2)9-17(12)27(24,25)22-7-6-21-11-16(22)13-4-3-5-20-10-13;/h3-5,8-10,16,21H,6-7,11H2,1-2H3;1H.
What are the key properties of methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride has a molecular weight of 429.90 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120763817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).