2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate

C17H36N2O7S2 — CID 102142999

IUPAC2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate
SMILESCCCCS(=O)(=O)N(C)CCOCCC(=O)OCCN(C)S(=O)(=O)CCCC
InChIInChI=1S/C17H36N2O7S2/c1-5-7-15-27(21,22)18(3)10-13-25-12-9-17(20)26-14-11-19(4)28(23,24)16-8-6-2/h5-16H2,1-4H3
InChIKeyQGPITBPIELNYKL-UHFFFAOYSA-N
MW444.62 g/mol
LogP1.06
Rot. Bonds17

About 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate

2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate (PubChem CID 102142999) has the molecular formula C17H36N2O7S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate.

Molecular Properties

Compound Name2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate
PubChem CID102142999
Molecular FormulaC17H36N2O7S2
Molecular Weight444.62 g/mol
Exact Mass444.20
IUPAC Name2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate
SMILESCCCCS(=O)(=O)N(C)CCOCCC(=O)OCCN(C)S(=O)(=O)CCCC
InChIInChI=1S/C17H36N2O7S2/c1-5-7-15-27(21,22)18(3)10-13-25-12-9-17(20)26-14-11-19(4)28(23,24)16-8-6-2/h5-16H2,1-4H3
InChIKeyQGPITBPIELNYKL-UHFFFAOYSA-N
XLogP1.06
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-methoxypropylsulfonyl(methyl)amino]propanoate
CID 55173272
hexyl 3-heptoxypropanoate
CID 101325522
propyl 3-(3-octoxy-3-oxopropoxy)propanoate
CID 101454234
1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate
CID 153440029
2-[dodecanoyl(methyl)amino]ethyl dodecanoate
CID 87794388
ethyl 3-[2-aminoethyl(methyl)sulfamoyl]propanoate
CID 62686433
2-[2-[2-[2-[ethylsulfonyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139973114
2-(diethylamino)ethyl pentanoate
CID 14795466
butyl 3-[ethyl(methyl)amino]propanoate
CID 20769162
butyl 4-(dimethylamino)butanoate
CID 89434908
2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate
CID 89272529
1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one
CID 163930166

Frequently Asked Questions

What is the IUPAC name of 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate?
The IUPAC name of 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate (CID 102142999) is 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate.
What is the SMILES notation for 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate?
The canonical SMILES for 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate is CCCCS(=O)(=O)N(C)CCOCCC(=O)OCCN(C)S(=O)(=O)CCCC.
What is the InChIKey of 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate?
The InChIKey is QGPITBPIELNYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O7S2/c1-5-7-15-27(21,22)18(3)10-13-25-12-9-17(20)26-14-11-19(4)28(23,24)16-8-6-2/h5-16H2,1-4H3.
What are the key properties of 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate?
2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate has a molecular weight of 444.62 g/mol, XLogP of 1.06, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylsulfonyl(methyl)amino]ethyl 3-[2-[butylsulfonyl(methyl)amino]ethoxy]propanoate is sourced from PubChem (CID 102142999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).