2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid

C13H16N2O4S — CID 79268636

IUPAC2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)15(9-12(16)17)20(18,19)11-6-4-5-10(7-11)8-14/h4-7H,9H2,1-3H3,(H,16,17)
InChIKeyFJJUQRHTDVTLJA-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.43
Rot. Bonds4

About 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid

2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid (PubChem CID 79268636) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
PubChem CID79268636
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)15(9-12(16)17)20(18,19)11-6-4-5-10(7-11)8-14/h4-7H,9H2,1-3H3,(H,16,17)
InChIKeyFJJUQRHTDVTLJA-UHFFFAOYSA-N
XLogP1.43
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793
2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55123589
2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
CID 79268938
N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide
CID 79652328
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612
N-(2-aminoethyl)-3-cyano-N-methylbenzenesulfonamide
CID 62685886
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
3-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384532
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile
CID 115764563
2-[tert-butyl-(2,4,6-trichlorophenyl)sulfonylamino]acetic acid
CID 79262274

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid (CID 79268636) is 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid is CC(C)(C)N(CC(=O)O)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid?
The InChIKey is FJJUQRHTDVTLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2,3)15(9-12(16)17)20(18,19)11-6-4-5-10(7-11)8-14/h4-7H,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid?
2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 79268636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).