1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide

C9H11F9N2O2S — CID 11668061

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCN1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9N2O2S/c10-6(11,8(14,15)16)7(12,13)9(17,18)23(21,22)20-4-5-2-1-3-19-5/h5,19-20H,1-4H2/t5-/m0/s1
InChIKeyCWZGARFBSKYVMJ-YFKPBYRVSA-N
MW382.25 g/mol
LogP2.08
Rot. Bonds6

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide (PubChem CID 11668061) has the molecular formula C9H11F9N2O2S and a molecular weight of 382.25 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide
PubChem CID11668061
Molecular FormulaC9H11F9N2O2S
Molecular Weight382.25 g/mol
Exact Mass382.04
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCN1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9N2O2S/c10-6(11,8(14,15)16)7(12,13)9(17,18)23(21,22)20-4-5-2-1-3-19-5/h5,19-20H,1-4H2/t5-/m0/s1
InChIKeyCWZGARFBSKYVMJ-YFKPBYRVSA-N
XLogP2.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide (CID 11668061) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide is O=S(=O)(NC[C@@H]1CCCN1)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-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide?
The InChIKey is CWZGARFBSKYVMJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11F9N2O2S/c10-6(11,8(14,15)16)7(12,13)9(17,18)23(21,22)20-4-5-2-1-3-19-5/h5,19-20H,1-4H2/t5-/m0/s1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide has a molecular weight of 382.25 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 11668061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).