1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid

C8H12F2N2O5S — CID 88586538

IUPAC1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid
SMILESO=C1NCCCCC1NC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H12F2N2O5S/c9-8(10,18(15,16)17)7(14)12-5-3-1-2-4-11-6(5)13/h5H,1-4H2,(H,11,13)(H,12,14)(H,15,16,17)
InChIKeyKYYMXVIBDLXISU-UHFFFAOYSA-N
MW286.26 g/mol
LogP-0.75
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid (PubChem CID 88586538) has the molecular formula C8H12F2N2O5S and a molecular weight of 286.26 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid
PubChem CID88586538
Molecular FormulaC8H12F2N2O5S
Molecular Weight286.26 g/mol
Exact Mass286.04
IUPAC Name1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid
SMILESO=C1NCCCCC1NC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H12F2N2O5S/c9-8(10,18(15,16)17)7(14)12-5-3-1-2-4-11-6(5)13/h5H,1-4H2,(H,11,13)(H,12,14)(H,15,16,17)
InChIKeyKYYMXVIBDLXISU-UHFFFAOYSA-N
XLogP-0.75
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,4-heptafluoro-N-(2-oxoazepan-3-yl)butanamide
CID 122206979
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide
CID 11322108
3-amino-2,2-dimethyl-N-(2-oxoazepan-3-yl)propanamide
CID 81490080
N-(2-oxoazepan-3-yl)-4-(trifluoromethylsulfonyl)benzamide
CID 55809279
2-amino-2-methyl-N-(2-oxopiperidin-3-yl)propanamide
CID 62092380
3-amino-2,2,3-trimethyl-N-(2-oxopiperidin-3-yl)butanamide
CID 65266745
N-(2-oxoazepan-3-yl)pyrrolidine-2-carboxamide
CID 43704078
4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]butanoic acid
CID 6930772
2-[methyl(methylsulfonyl)amino]-N-(2-oxoazepan-3-yl)acetamide
CID 51079705
3-amino-2,2-dimethyl-N-(2-oxopiperidin-3-yl)propanamide;hydrochloride
CID 119756732
2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid
CID 2813122

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid (CID 88586538) is 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid is O=C1NCCCCC1NC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid?
The InChIKey is KYYMXVIBDLXISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O5S/c9-8(10,18(15,16)17)7(14)12-5-3-1-2-4-11-6(5)13/h5H,1-4H2,(H,11,13)(H,12,14)(H,15,16,17).
What are the key properties of 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid has a molecular weight of 286.26 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(2-oxoazepan-3-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 88586538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).