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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Related Compounds

Methyl 2-[(2-{[(4-chlorophenyl)sulfonyl]amino}acetyl)amino]-4-(methylsulfanyl)butanoate
CID 3829091
2-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)acetamide
CID 25648984
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-N-cyclopentylpropanamide
CID 53569933
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(3-cyclopropylpropanoylamino)-4-methylpentanamide
CID 11576514
cyclopentylmethyl N-[(2S)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 16063993
cyclohexylmethyl N-[(2S)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 16063994
(2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 68925713
cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate
CID 68928735
cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate
CID 68929175
Methyl N2-[(2-chloro-4-fluorophenyl)sulfonyl]-N5-{[(1,1-dimethylethyl)oxy]carbonyl}-D-ornithinate
CID 86629836
Methyl N2-[(2-chloro-4-fluorophenyl)sulfonyl]-D-ornithinate
CID 86629837
methyl N2-[(2-chloro-4-fluorophenyl)sulfonyl]-N-{[(1,1-dimethylethyl)oxy]carbonyl}-D-ornithinate
CID 86629838

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).