methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate

C22H29N4O5S+ — CID 126509006

IUPACmethyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)[N+]2(c3ccccc3)C[C@@H](C)N(C(C)=O)[C@@H](C)C2)nc1
InChIInChI=1S/C22H29N4O5S/c1-16-14-26(21-8-6-5-7-9-21,15-17(2)25(16)18(3)27)32(29,30)24-13-20-11-10-19(12-23-20)22(28)31-4/h5-12,16-17,24H,13-15H2,1-4H3/q+1/t16-,17+,26?
InChIKeyXRRHSLGPMAYUKM-QUZBXDHSSA-N
MW461.56 g/mol
LogP1.85
Rot. Bonds6

About methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate

methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate (PubChem CID 126509006) has the molecular formula C22H29N4O5S+ and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
PubChem CID126509006
Molecular FormulaC22H29N4O5S+
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Namemethyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)[N+]2(c3ccccc3)C[C@@H](C)N(C(C)=O)[C@@H](C)C2)nc1
InChIInChI=1S/C22H29N4O5S/c1-16-14-26(21-8-6-5-7-9-21,15-17(2)25(16)18(3)27)32(29,30)24-13-20-11-10-19(12-23-20)22(28)31-4/h5-12,16-17,24H,13-15H2,1-4H3/q+1/t16-,17+,26?
InChIKeyXRRHSLGPMAYUKM-QUZBXDHSSA-N
XLogP1.85
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126508853
methyl 6-[[(1-phenylpiperidin-4-yl)sulfonylamino]methyl]pyridine-3-carboxylate
CID 126506727
methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126507684
methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate
CID 126507736
methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126506260
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride
CID 126507457
methyl 6-[(2-methylprop-2-enylamino)methyl]pyridine-3-carboxylate
CID 114616881
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate (CID 126509006) is methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNS(=O)(=O)[N+]2(c3ccccc3)C[C@@H](C)N(C(C)=O)[C@@H](C)C2)nc1.
What is the InChIKey of methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
The InChIKey is XRRHSLGPMAYUKM-QUZBXDHSSA-N. The full InChI is InChI=1S/C22H29N4O5S/c1-16-14-26(21-8-6-5-7-9-21,15-17(2)25(16)18(3)27)32(29,30)24-13-20-11-10-19(12-23-20)22(28)31-4/h5-12,16-17,24H,13-15H2,1-4H3/q+1/t16-,17+,26?.
What are the key properties of methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126509006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).