[2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate

C15H18F2N2O5S — CID 8537264

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
SMILESO=C(COC(=O)CCCNS(=O)(=O)c1ccc(F)cc1F)NC1CC1
InChIInChI=1S/C15H18F2N2O5S/c16-10-3-6-13(12(17)8-10)25(22,23)18-7-1-2-15(21)24-9-14(20)19-11-4-5-11/h3,6,8,11,18H,1-2,4-5,7,9H2,(H,19,20)
InChIKeyCCNFRVDYQVBWMM-UHFFFAOYSA-N
MW376.38 g/mol
LogP0.85
Rot. Bonds9

About [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate

[2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate (PubChem CID 8537264) has the molecular formula C15H18F2N2O5S and a molecular weight of 376.38 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
PubChem CID8537264
Molecular FormulaC15H18F2N2O5S
Molecular Weight376.38 g/mol
Exact Mass376.09
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
SMILESO=C(COC(=O)CCCNS(=O)(=O)c1ccc(F)cc1F)NC1CC1
InChIInChI=1S/C15H18F2N2O5S/c16-10-3-6-13(12(17)8-10)25(22,23)18-7-1-2-15(21)24-9-14(20)19-11-4-5-11/h3,6,8,11,18H,1-2,4-5,7,9H2,(H,19,20)
InChIKeyCCNFRVDYQVBWMM-UHFFFAOYSA-N
XLogP0.85
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-2-fluorophenyl)sulfonylamino]-N-cyclopropylbutanamide
CID 116528718
tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 3577998
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]acetate
CID 7983047
N-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetamide
CID 51099663
(4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 8537284
tert-butyl N-cyclopropyl-N-[3-[(2,4-difluorophenyl)sulfonylamino]propyl]carbamate
CID 55702797
3-[(4-chloro-2-fluorophenyl)sulfonylamino]-N-cyclohexylpropanamide
CID 55914836
[2-(cyclopentylamino)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978247
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
2,4-difluoro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43602835
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
CID 79177684
[2-(cyclohexylamino)-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961771

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate (CID 8537264) is [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate is O=C(COC(=O)CCCNS(=O)(=O)c1ccc(F)cc1F)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The InChIKey is CCNFRVDYQVBWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O5S/c16-10-3-6-13(12(17)8-10)25(22,23)18-7-1-2-15(21)24-9-14(20)19-11-4-5-11/h3,6,8,11,18H,1-2,4-5,7,9H2,(H,19,20).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate has a molecular weight of 376.38 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 8537264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).