methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate

C18H25N3O5S — CID 175060309

IUPACmethyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cnc2ccc(CCCNC(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(22)19-9-5-6-13-7-8-15-16(10-13)21-14(11-20-15)12-27(23,24)25-4/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,19,22)
InChIKeyUFHJLROMPTWGCE-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.56
Rot. Bonds7

About methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate

methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate (PubChem CID 175060309) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate
PubChem CID175060309
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Namemethyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cnc2ccc(CCCNC(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(22)19-9-5-6-13-7-8-15-16(10-13)21-14(11-20-15)12-27(23,24)25-4/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,19,22)
InChIKeyUFHJLROMPTWGCE-UHFFFAOYSA-N
XLogP2.56
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate with MolForge

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Related Compounds

S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate
CID 122440703
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[3-(5-amino-3-pyridinyl)propyl]carbamate
CID 122510246
tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
CID 58289776
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755843
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111573976

Frequently Asked Questions

What is the IUPAC name of methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate?
The IUPAC name of methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate (CID 175060309) is methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate.
What is the SMILES notation for methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate?
The canonical SMILES for methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate is COS(=O)(=O)Cc1cnc2ccc(CCCNC(=O)OC(C)(C)C)cc2n1.
What is the InChIKey of methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate?
The InChIKey is UFHJLROMPTWGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-18(2,3)26-17(22)19-9-5-6-13-7-8-15-16(10-13)21-14(11-20-15)12-27(23,24)25-4/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,19,22).
What are the key properties of methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate?
methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate has a molecular weight of 395.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate is sourced from PubChem (CID 175060309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).