methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate

C12H12F2N2O4S — CID 60843938

IUPACmethyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1C#CCN
InChIInChI=1S/C12H12F2N2O4S/c1-20-11(17)7-16-21(18,19)12-8(3-2-4-15)5-9(13)6-10(12)14/h5-6,16H,4,7,15H2,1H3
InChIKeyLXZBLGZPGPPRGG-UHFFFAOYSA-N
MW318.30 g/mol
LogP-0.27
Rot. Bonds4

About methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate

methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate (PubChem CID 60843938) has the molecular formula C12H12F2N2O4S and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate
PubChem CID60843938
Molecular FormulaC12H12F2N2O4S
Molecular Weight318.30 g/mol
Exact Mass318.05
IUPAC Namemethyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1C#CCN
InChIInChI=1S/C12H12F2N2O4S/c1-20-11(17)7-16-21(18,19)12-8(3-2-4-15)5-9(13)6-10(12)14/h5-6,16H,4,7,15H2,1H3
InChIKeyLXZBLGZPGPPRGG-UHFFFAOYSA-N
XLogP-0.27
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate with MolForge

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Related Compounds

2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
CID 83023748
2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60844450
methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60824282
methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
CID 60820642
N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 115408387
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83022545
2-[(2,4,6-trifluorophenyl)sulfonylamino]acetamide
CID 64590449
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]acetamide
CID 60843766
2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide
CID 60845017
2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 60824878
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933
methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate
CID 170469797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate (CID 60843938) is methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1C#CCN.
What is the InChIKey of methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate?
The InChIKey is LXZBLGZPGPPRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4S/c1-20-11(17)7-16-21(18,19)12-8(3-2-4-15)5-9(13)6-10(12)14/h5-6,16H,4,7,15H2,1H3.
What are the key properties of methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate?
methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate has a molecular weight of 318.30 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate is sourced from PubChem (CID 60843938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).