1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide

C12H10F18N2O4S2 — CID 87774189

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide
SMILESCN(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F18N2O4S2/c1-32(38(35,36)12(29,30)8(19,20)6(15,16)10(24,25)26)4-2-3-31-37(33,34)11(27,28)7(17,18)5(13,14)9(21,22)23/h31H,2-4H2,1H3
InChIKeyXITYYFLUJOJQNK-UHFFFAOYSA-N
MW652.32 g/mol
LogP4.41
Rot. Bonds12

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide (PubChem CID 87774189) has the molecular formula C12H10F18N2O4S2 and a molecular weight of 652.32 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide
PubChem CID87774189
Molecular FormulaC12H10F18N2O4S2
Molecular Weight652.32 g/mol
Exact Mass651.98
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide
SMILESCN(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F18N2O4S2/c1-32(38(35,36)12(29,30)8(19,20)6(15,16)10(24,25)26)4-2-3-31-37(33,34)11(27,28)7(17,18)5(13,14)9(21,22)23/h31H,2-4H2,1H3
InChIKeyXITYYFLUJOJQNK-UHFFFAOYSA-N
XLogP4.41
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.32
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide (CID 87774189) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide is CN(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)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-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide?
The InChIKey is XITYYFLUJOJQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F18N2O4S2/c1-32(38(35,36)12(29,30)8(19,20)6(15,16)10(24,25)26)4-2-3-31-37(33,34)11(27,28)7(17,18)5(13,14)9(21,22)23/h31H,2-4H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide has a molecular weight of 652.32 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide is sourced from PubChem (CID 87774189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).