methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate

C15H20ClFN2O5S — CID 3780702

IUPACmethyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)OC
InChIInChI=1S/C15H20ClFN2O5S/c1-3-4-5-12(15(21)24-2)19-14(20)9-18-25(22,23)13-7-6-10(17)8-11(13)16/h6-8,12,18H,3-5,9H2,1-2H3,(H,19,20)
InChIKeyIBRUYRRJPLBORT-UHFFFAOYSA-N
MW394.85 g/mol
LogP1.61
Rot. Bonds9

About methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate

methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate (PubChem CID 3780702) has the molecular formula C15H20ClFN2O5S and a molecular weight of 394.85 g/mol. Its IUPAC name is methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate
PubChem CID3780702
Molecular FormulaC15H20ClFN2O5S
Molecular Weight394.85 g/mol
Exact Mass394.08
IUPAC Namemethyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)OC
InChIInChI=1S/C15H20ClFN2O5S/c1-3-4-5-12(15(21)24-2)19-14(20)9-18-25(22,23)13-7-6-10(17)8-11(13)16/h6-8,12,18H,3-5,9H2,1-2H3,(H,19,20)
InChIKeyIBRUYRRJPLBORT-UHFFFAOYSA-N
XLogP1.61
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate?
The IUPAC name of methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate (CID 3780702) is methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate is CCCCC(NC(=O)CNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate?
The InChIKey is IBRUYRRJPLBORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O5S/c1-3-4-5-12(15(21)24-2)19-14(20)9-18-25(22,23)13-7-6-10(17)8-11(13)16/h6-8,12,18H,3-5,9H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate?
methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate has a molecular weight of 394.85 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate is sourced from PubChem (CID 3780702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).