4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid

C13H14F2N2O4S — CID 166289280

IUPAC4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(CC(=O)O)(NS(=O)(=O)c1c[nH]c2ccccc12)C(F)F
InChIInChI=1S/C13H14F2N2O4S/c1-13(12(14)15,6-11(18)19)17-22(20,21)10-7-16-9-5-3-2-4-8(9)10/h2-5,7,12,16-17H,6H2,1H3,(H,18,19)
InChIKeyHUMSEYQRMOZTQK-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.94
Rot. Bonds6

About 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid

4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid (PubChem CID 166289280) has the molecular formula C13H14F2N2O4S and a molecular weight of 332.33 g/mol. Its IUPAC name is 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid
PubChem CID166289280
Molecular FormulaC13H14F2N2O4S
Molecular Weight332.33 g/mol
Exact Mass332.06
IUPAC Name4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(CC(=O)O)(NS(=O)(=O)c1c[nH]c2ccccc12)C(F)F
InChIInChI=1S/C13H14F2N2O4S/c1-13(12(14)15,6-11(18)19)17-22(20,21)10-7-16-9-5-3-2-4-8(9)10/h2-5,7,12,16-17H,6H2,1H3,(H,18,19)
InChIKeyHUMSEYQRMOZTQK-UHFFFAOYSA-N
XLogP1.94
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indol-3-ylsulfonylamino)propanoic acid
CID 82487562
4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
CID 167954729
tert-butyl N-(1H-indol-3-ylsulfonyl)carbamate
CID 86620846
1H-indole-3-sulfonohydrazide
CID 82284140
N-chloro-1H-indole-3-sulfonamide
CID 90719858
2-acetamido-N-(1H-indol-3-ylsulfonyl)-4-methylpentanamide
CID 167936324
5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 55156722
3-methylsulfonyl-1H-indole
CID 86767790
N-(2-aminoethyl)-1H-indole-3-sulfonamide
CID 82292478
3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
CID 117042352
3-(1H-indol-3-ylsulfonyl)-2,2-dimethylpropan-1-ol
CID 116853109
3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
CID 64673297

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid (CID 166289280) is 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid is CC(CC(=O)O)(NS(=O)(=O)c1c[nH]c2ccccc12)C(F)F.
What is the InChIKey of 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is HUMSEYQRMOZTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4S/c1-13(12(14)15,6-11(18)19)17-22(20,21)10-7-16-9-5-3-2-4-8(9)10/h2-5,7,12,16-17H,6H2,1H3,(H,18,19).
What are the key properties of 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid?
4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 332.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(1H-indol-3-ylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 166289280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).