methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate

C19H30N2O4S — CID 43885410

IUPACmethyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate
SMILESCCC1CCCCN1CCCNS(=O)(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H30N2O4S/c1-3-18-7-4-5-13-21(18)14-6-12-20-26(23,24)15-16-8-10-17(11-9-16)19(22)25-2/h8-11,18,20H,3-7,12-15H2,1-2H3
InChIKeyBDPYAAFNWLNOJI-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.55
Rot. Bonds9

About methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate

methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate (PubChem CID 43885410) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate
PubChem CID43885410
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Namemethyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate
SMILESCCC1CCCCN1CCCNS(=O)(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H30N2O4S/c1-3-18-7-4-5-13-21(18)14-6-12-20-26(23,24)15-16-8-10-17(11-9-16)19(22)25-2/h8-11,18,20H,3-7,12-15H2,1-2H3
InChIKeyBDPYAAFNWLNOJI-UHFFFAOYSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate
CID 92675005
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 132762139
methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate
CID 100751712
methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 133202306
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 125053056
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 100744322
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-(4-phenylphenyl)acetamide
CID 100516526
ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
CID 125047850
ethyl 3-[3-[(2S)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
CID 100686658
methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111332221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate (CID 43885410) is methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate is CCC1CCCCN1CCCNS(=O)(=O)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate?
The InChIKey is BDPYAAFNWLNOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-3-18-7-4-5-13-21(18)14-6-12-20-26(23,24)15-16-8-10-17(11-9-16)19(22)25-2/h8-11,18,20H,3-7,12-15H2,1-2H3.
What are the key properties of methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate?
methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate has a molecular weight of 382.53 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate is sourced from PubChem (CID 43885410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).