methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride

C19H25ClN4O4S — CID 126507457

IUPACmethyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CNS(=O)(=O)N2CCNCC2c2cccc(C)c2)nc1.Cl
InChIInChI=1S/C19H24N4O4S.ClH/c1-14-4-3-5-15(10-14)18-13-20-8-9-23(18)28(25,26)22-12-17-7-6-16(11-21-17)19(24)27-2;/h3-7,10-11,18,20,22H,8-9,12-13H2,1-2H3;1H
InChIKeyUFYGVUAVDDLJQQ-UHFFFAOYSA-N
MW440.95 g/mol
LogP1.58
Rot. Bonds6

About methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride

methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 126507457) has the molecular formula C19H25ClN4O4S and a molecular weight of 440.95 g/mol. Its IUPAC name is methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride
PubChem CID126507457
Molecular FormulaC19H25ClN4O4S
Molecular Weight440.95 g/mol
Exact Mass440.13
IUPAC Namemethyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CNS(=O)(=O)N2CCNCC2c2cccc(C)c2)nc1.Cl
InChIInChI=1S/C19H24N4O4S.ClH/c1-14-4-3-5-15(10-14)18-13-20-8-9-23(18)28(25,26)22-12-17-7-6-16(11-21-17)19(24)27-2;/h3-7,10-11,18,20,22H,8-9,12-13H2,1-2H3;1H
InChIKeyUFYGVUAVDDLJQQ-UHFFFAOYSA-N
XLogP1.58
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate
CID 126507736
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763532
methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641
methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride
CID 120764459
methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763817
methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126508853
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 120876756
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate
CID 120776778
methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
CID 120764675

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride (CID 126507457) is methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1ccc(CNS(=O)(=O)N2CCNCC2c2cccc(C)c2)nc1.Cl.
What is the InChIKey of methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is UFYGVUAVDDLJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S.ClH/c1-14-4-3-5-15(10-14)18-13-20-8-9-23(18)28(25,26)22-12-17-7-6-16(11-21-17)19(24)27-2;/h3-7,10-11,18,20,22H,8-9,12-13H2,1-2H3;1H.
What are the key properties of methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride?
methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 440.95 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 126507457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).