methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate

C18H27N3O6S — CID 19962107

IUPACmethyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)OCC1CCN(CCNS(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O6S/c1-26-17(22)15-5-3-4-6-16(15)20-18(23)27-13-14-7-10-21(11-8-14)12-9-19-28(2,24)25/h3-6,14,19H,7-13H2,1-2H3,(H,20,23)
InChIKeyCCPWQBQTINKLPT-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.28
Rot. Bonds8

About methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate

methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate (PubChem CID 19962107) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate
PubChem CID19962107
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Namemethyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)OCC1CCN(CCNS(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O6S/c1-26-17(22)15-5-3-4-6-16(15)20-18(23)27-13-14-7-10-21(11-8-14)12-9-19-28(2,24)25/h3-6,14,19H,7-13H2,1-2H3,(H,20,23)
InChIKeyCCPWQBQTINKLPT-UHFFFAOYSA-N
XLogP1.28
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate?
The IUPAC name of methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate (CID 19962107) is methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate.
What is the SMILES notation for methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate?
The canonical SMILES for methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate is COC(=O)c1ccccc1NC(=O)OCC1CCN(CCNS(C)(=O)=O)CC1.
What is the InChIKey of methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate?
The InChIKey is CCPWQBQTINKLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-26-17(22)15-5-3-4-6-16(15)20-18(23)27-13-14-7-10-21(11-8-14)12-9-19-28(2,24)25/h3-6,14,19H,7-13H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate?
methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate has a molecular weight of 413.50 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate is sourced from PubChem (CID 19962107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).