ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate

C13H17F2NO4S — CID 134834997

IUPACethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
SMILESCCOC(=O)CC(C)N(C)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO4S/c1-4-20-12(17)8-9(2)16(3)21(18,19)13-10(14)6-5-7-11(13)15/h5-7,9H,4,8H2,1-3H3
InChIKeyKKOZCVQBVFZALZ-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.93
Rot. Bonds6

About ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate

ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 134834997) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID134834997
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Nameethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
SMILESCCOC(=O)CC(C)N(C)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO4S/c1-4-20-12(17)8-9(2)16(3)21(18,19)13-10(14)6-5-7-11(13)15/h5-7,9H,4,8H2,1-3H3
InChIKeyKKOZCVQBVFZALZ-UHFFFAOYSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Methyl 3-[benzenesulfonyl(methyl)amino]propanoate
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Methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoate
CID 69805026
Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate
CID 70123386
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CID 87793102
Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate
CID 167345313
2-[(4-Fluorophenyl)sulfonyl-methylamino]ethyl acetate
CID 174455160
1-[(4-Fluorophenyl)sulfonyl-methylamino]ethyl acetate
CID 174455161
4-[(4-Fluorophenyl)sulfonyl-methylamino]butanoate
CID 2535056
Ethyl 3-[(2,4-difluorophenyl)sulfonylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate (CID 134834997) is ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate is CCOC(=O)CC(C)N(C)S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is KKOZCVQBVFZALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-4-20-12(17)8-9(2)16(3)21(18,19)13-10(14)6-5-7-11(13)15/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate?
ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 321.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 134834997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).