methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate

C23H31FN3O4S+ — CID 126507272

IUPACmethyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCC[N+]2(c3ccccc3)CCN(C)CC2)c(F)c1
InChIInChI=1S/C23H31FN3O4S/c1-26-11-14-27(15-12-26,21-7-4-3-5-8-21)13-6-16-32(29,30)25-18-20-10-9-19(17-22(20)24)23(28)31-2/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/q+1
InChIKeyYJVJKIIEPAGUJZ-UHFFFAOYSA-N
MW464.58 g/mol
LogP2.37
Rot. Bonds9

About methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate

methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate (PubChem CID 126507272) has the molecular formula C23H31FN3O4S+ and a molecular weight of 464.58 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate
PubChem CID126507272
Molecular FormulaC23H31FN3O4S+
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Namemethyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCC[N+]2(c3ccccc3)CCN(C)CC2)c(F)c1
InChIInChI=1S/C23H31FN3O4S/c1-26-11-14-27(15-12-26,21-7-4-3-5-8-21)13-6-16-32(29,30)25-18-20-10-9-19(17-22(20)24)23(28)31-2/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/q+1
InChIKeyYJVJKIIEPAGUJZ-UHFFFAOYSA-N
XLogP2.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126507684
methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate
CID 126506188
methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126506380
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride
CID 154989678
methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
CID 126541234
ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate
CID 145238433
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-3-morpholin-4-yl-N-phenylpropane-1-sulfonamide;methyl 3-fluoro-4-[[N-(3-morpholin-4-ylpropylsulfonyl)anilino]methyl]benzoate
CID 158227088
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
N-[(2-fluorophenyl)methyl]-2-(2-methoxyethoxy)ethanesulfonamide
CID 110409686
methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate
CID 167797945
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate (CID 126507272) is methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate is COC(=O)c1ccc(CNS(=O)(=O)CCC[N+]2(c3ccccc3)CCN(C)CC2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate?
The InChIKey is YJVJKIIEPAGUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN3O4S/c1-26-11-14-27(15-12-26,21-7-4-3-5-8-21)13-6-16-32(29,30)25-18-20-10-9-19(17-22(20)24)23(28)31-2/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/q+1.
What are the key properties of methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate?
methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate has a molecular weight of 464.58 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 126507272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).