2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid

C12H14F3NO4S — CID 63066060

IUPAC2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid
SMILESCC(C)CN(CC(=O)O)S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H14F3NO4S/c1-7(2)5-16(6-11(17)18)21(19,20)12-9(14)3-8(13)4-10(12)15/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeySMNGAPPFEPZWTD-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.84
Rot. Bonds6

About 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid

2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid (PubChem CID 63066060) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid
PubChem CID63066060
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid
SMILESCC(C)CN(CC(=O)O)S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H14F3NO4S/c1-7(2)5-16(6-11(17)18)21(19,20)12-9(14)3-8(13)4-10(12)15/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeySMNGAPPFEPZWTD-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62033701
3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 60971330
2-[(3-fluoro-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62032432
2-[(2,6-difluorophenyl)sulfonyl-propylamino]acetic acid
CID 61007874
2-[2-methylpropyl(trifluoromethylsulfonyl)amino]acetic acid
CID 63066774
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-2,4,6-trifluorobenzenesulfonamide
CID 107493808
2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid
CID 115507446
2-[(2,4-difluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62034804
2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 166290411
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793
2-[(2,6-difluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265452
N-(1-chloropropan-2-yl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
CID 104556498

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid (CID 63066060) is 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid is CC(C)CN(CC(=O)O)S(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid?
The InChIKey is SMNGAPPFEPZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-7(2)5-16(6-11(17)18)21(19,20)12-9(14)3-8(13)4-10(12)15/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid?
2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid has a molecular weight of 325.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 63066060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).