1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide

C8H5F9N2O2S — CID 135008871

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide
SMILESO=S(=O)(Nc1cc[nH]c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9N2O2S/c9-5(10,7(13,14)15)6(11,12)8(16,17)22(20,21)19-4-1-2-18-3-4/h1-3,18-19H
InChIKeyNFCMSDQWSSBYID-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.18
Rot. Bonds5

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide (PubChem CID 135008871) has the molecular formula C8H5F9N2O2S and a molecular weight of 364.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide
PubChem CID135008871
Molecular FormulaC8H5F9N2O2S
Molecular Weight364.19 g/mol
Exact Mass363.99
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide
SMILESO=S(=O)(Nc1cc[nH]c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9N2O2S/c9-5(10,7(13,14)15)6(11,12)8(16,17)22(20,21)19-4-1-2-18-3-4/h1-3,18-19H
InChIKeyNFCMSDQWSSBYID-UHFFFAOYSA-N
XLogP3.18
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide (CID 135008871) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide is O=S(=O)(Nc1cc[nH]c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide?
The InChIKey is NFCMSDQWSSBYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9N2O2S/c9-5(10,7(13,14)15)6(11,12)8(16,17)22(20,21)19-4-1-2-18-3-4/h1-3,18-19H.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide has a molecular weight of 364.19 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1H-pyrrol-3-yl)butane-1-sulfonamide is sourced from PubChem (CID 135008871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).