methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate

C20H42N2O4S — CID 169107739

IUPACmethyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CC
InChIInChI=1S/C20H42N2O4S/c1-6-8-9-10-11-12-13-15-19(18-20(23)26-5)22(27(24,25)7-2)17-14-16-21(3)4/h19H,6-18H2,1-5H3
InChIKeyBWOPDTLQSDMSPO-UHFFFAOYSA-N
MW406.63 g/mol
LogP3.66
Rot. Bonds17

About methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate

methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate (PubChem CID 169107739) has the molecular formula C20H42N2O4S and a molecular weight of 406.63 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate
PubChem CID169107739
Molecular FormulaC20H42N2O4S
Molecular Weight406.63 g/mol
Exact Mass406.29
IUPAC Namemethyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CC
InChIInChI=1S/C20H42N2O4S/c1-6-8-9-10-11-12-13-15-19(18-20(23)26-5)22(27(24,25)7-2)17-14-16-21(3)4/h19H,6-18H2,1-5H3
InChIKeyBWOPDTLQSDMSPO-UHFFFAOYSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.63
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate (CID 169107739) is methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate is CCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CC.
What is the InChIKey of methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate?
The InChIKey is BWOPDTLQSDMSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2O4S/c1-6-8-9-10-11-12-13-15-19(18-20(23)26-5)22(27(24,25)7-2)17-14-16-21(3)4/h19H,6-18H2,1-5H3.
What are the key properties of methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate?
methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate has a molecular weight of 406.63 g/mol, XLogP of 3.66, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)propyl-ethylsulfonylamino]dodecanoate is sourced from PubChem (CID 169107739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).