tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate

C14H16F2N2O4S — CID 165152941

IUPACtert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc(F)c(F)c(C#N)c1
InChIInChI=1S/C14H16F2N2O4S/c1-14(2,3)22-12(19)8-18(4)23(20,21)10-5-9(7-17)13(16)11(15)6-10/h5-6H,8H2,1-4H3
InChIKeyAYRCBJZICXZZKB-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate

tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 165152941) has the molecular formula C14H16F2N2O4S and a molecular weight of 346.36 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate
PubChem CID165152941
Molecular FormulaC14H16F2N2O4S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Nametert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc(F)c(F)c(C#N)c1
InChIInChI=1S/C14H16F2N2O4S/c1-14(2,3)22-12(19)8-18(4)23(20,21)10-5-9(7-17)13(16)11(15)6-10/h5-6H,8H2,1-4H3
InChIKeyAYRCBJZICXZZKB-UHFFFAOYSA-N
XLogP1.80
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate (CID 165152941) is tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc(F)c(F)c(C#N)c1.
What is the InChIKey of tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is AYRCBJZICXZZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O4S/c1-14(2,3)22-12(19)8-18(4)23(20,21)10-5-9(7-17)13(16)11(15)6-10/h5-6H,8H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate?
tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 346.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 165152941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).