methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate

C18H22N4O4S — CID 126507736

IUPACmethyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)N2CCNCC2c2ccccc2)nc1
InChIInChI=1S/C18H22N4O4S/c1-26-18(23)15-7-8-16(20-11-15)12-21-27(24,25)22-10-9-19-13-17(22)14-5-3-2-4-6-14/h2-8,11,17,19,21H,9-10,12-13H2,1H3
InChIKeyPQVYGAOIQJAOCT-UHFFFAOYSA-N
MW390.47 g/mol
LogP0.85
Rot. Bonds6

About methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate

methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate (PubChem CID 126507736) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate
PubChem CID126507736
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Namemethyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)N2CCNCC2c2ccccc2)nc1
InChIInChI=1S/C18H22N4O4S/c1-26-18(23)15-7-8-16(20-11-15)12-21-27(24,25)22-10-9-19-13-17(22)14-5-3-2-4-6-14/h2-8,11,17,19,21H,9-10,12-13H2,1H3
InChIKeyPQVYGAOIQJAOCT-UHFFFAOYSA-N
XLogP0.85
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride
CID 126507457
methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126509006
(2R)-N,N-dimethyl-2-phenylpiperazine-1-sulfonamide
CID 94994297
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 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126507684
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride
CID 120765525
methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
CID 120764675
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126508853
methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763817
methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride
CID 154989678

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate (CID 126507736) is methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNS(=O)(=O)N2CCNCC2c2ccccc2)nc1.
What is the InChIKey of methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate?
The InChIKey is PQVYGAOIQJAOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-26-18(23)15-7-8-16(20-11-15)12-21-27(24,25)22-10-9-19-13-17(22)14-5-3-2-4-6-14/h2-8,11,17,19,21H,9-10,12-13H2,1H3.
What are the key properties of methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate?
methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126507736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).