1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide

C31H45F17N2O4S — CID 101148635

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCN1CC(CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1=O
InChIInChI=1S/C31H45F17N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-50-21-22(54-23(50)51)20-49(2)55(52,53)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46/h22H,3-21H2,1-2H3
InChIKeyDPGFRDFZRZYXDD-UHFFFAOYSA-N
MW864.74 g/mol
LogP11.30
Rot. Bonds27

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide (PubChem CID 101148635) has the molecular formula C31H45F17N2O4S and a molecular weight of 864.74 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide
PubChem CID101148635
Molecular FormulaC31H45F17N2O4S
Molecular Weight864.74 g/mol
Exact Mass864.28
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCN1CC(CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1=O
InChIInChI=1S/C31H45F17N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-50-21-22(54-23(50)51)20-49(2)55(52,53)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46/h22H,3-21H2,1-2H3
InChIKeyDPGFRDFZRZYXDD-UHFFFAOYSA-N
XLogP11.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.74
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide (CID 101148635) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide is CCCCCCCCCCCCCCCCCCN1CC(CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1=O.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide?
The InChIKey is DPGFRDFZRZYXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F17N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-50-21-22(54-23(50)51)20-49(2)55(52,53)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46/h22H,3-21H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide has a molecular weight of 864.74 g/mol, XLogP of 11.30, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide is sourced from PubChem (CID 101148635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).