methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate

C13H21NO5S — CID 104519069

IUPACmethyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate
SMILESCCCNC(c1ccc(C(=O)OC)o1)C(C)S(C)(=O)=O
InChIInChI=1S/C13H21NO5S/c1-5-8-14-12(9(2)20(4,16)17)10-6-7-11(19-10)13(15)18-3/h6-7,9,12,14H,5,8H2,1-4H3
InChIKeyICIOJIDSRCGIJQ-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.54
Rot. Bonds7

About methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate

methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate (PubChem CID 104519069) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate
PubChem CID104519069
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Namemethyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate
SMILESCCCNC(c1ccc(C(=O)OC)o1)C(C)S(C)(=O)=O
InChIInChI=1S/C13H21NO5S/c1-5-8-14-12(9(2)20(4,16)17)10-6-7-11(19-10)13(15)18-3/h6-7,9,12,14H,5,8H2,1-4H3
InChIKeyICIOJIDSRCGIJQ-UHFFFAOYSA-N
XLogP1.54
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-[1-[[3-oxo-3-(propylamino)propyl]amino]ethyl]furan-2-carboxylate
CID 103246824
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-[(2,2-dimethylcyclopropyl)-(propylamino)methyl]furan-2-carboxylate
CID 107001357
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1-[[3-(ethylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 103263193
methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate
CID 103207844
methyl 5-[(5-methylfuran-3-yl)-(propylamino)methyl]furan-2-carboxylate
CID 114820388
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
CID 106947046
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518693

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate (CID 104519069) is methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate is CCCNC(c1ccc(C(=O)OC)o1)C(C)S(C)(=O)=O.
What is the InChIKey of methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate?
The InChIKey is ICIOJIDSRCGIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-5-8-14-12(9(2)20(4,16)17)10-6-7-11(19-10)13(15)18-3/h6-7,9,12,14H,5,8H2,1-4H3.
What are the key properties of methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate?
methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate is sourced from PubChem (CID 104519069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).