methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate

C21H27N2O4S+ — CID 126506188

IUPACmethyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CC[N+]2(c3ccccc3)CCCC2)cc1
InChIInChI=1S/C21H27N2O4S/c1-27-21(24)19-11-9-18(10-12-19)17-22-28(25,26)16-15-23(13-5-6-14-23)20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-17H2,1H3/q+1
InChIKeyDVLQKUKEUGLINL-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.69
Rot. Bonds8

About methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate

methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate (PubChem CID 126506188) has the molecular formula C21H27N2O4S+ and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate
PubChem CID126506188
Molecular FormulaC21H27N2O4S+
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Namemethyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CC[N+]2(c3ccccc3)CCCC2)cc1
InChIInChI=1S/C21H27N2O4S/c1-27-21(24)19-11-9-18(10-12-19)17-22-28(25,26)16-15-23(13-5-6-14-23)20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-17H2,1H3/q+1
InChIKeyDVLQKUKEUGLINL-UHFFFAOYSA-N
XLogP2.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 126507684
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CID 126507272
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate
CID 71866481
methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate
CID 69182504
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
CID 126506779
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
methyl 4-[[(2-fluorophenyl)sulfonylamino]methyl]benzoate
CID 47006128
methyl 4-[[(2-bromophenyl)sulfonylamino]methyl]benzoate
CID 55353323
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
CID 99972348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate (CID 126506188) is methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate is COC(=O)c1ccc(CNS(=O)(=O)CC[N+]2(c3ccccc3)CCCC2)cc1.
What is the InChIKey of methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate?
The InChIKey is DVLQKUKEUGLINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O4S/c1-27-21(24)19-11-9-18(10-12-19)17-22-28(25,26)16-15-23(13-5-6-14-23)20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-17H2,1H3/q+1.
What are the key properties of methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate?
methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate has a molecular weight of 403.52 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 126506188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).