N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

C15H18F9NO2S — CID 129294870

IUPACN-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H18F9NO2S/c16-12(17,14(20,21)22)13(18,19)15(23,24)28(26,27)25-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,25H,1-7H2
InChIKeyJQUYRIIOZCDSGK-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.55
Rot. Bonds6

About N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (PubChem CID 129294870) has the molecular formula C15H18F9NO2S and a molecular weight of 447.36 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
PubChem CID129294870
Molecular FormulaC15H18F9NO2S
Molecular Weight447.36 g/mol
Exact Mass447.09
IUPAC NameN-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H18F9NO2S/c16-12(17,14(20,21)22)13(18,19)15(23,24)28(26,27)25-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,25H,1-7H2
InChIKeyJQUYRIIOZCDSGK-UHFFFAOYSA-N
XLogP4.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
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 N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (CID 129294870) is N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is O=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The InChIKey is JQUYRIIOZCDSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F9NO2S/c16-12(17,14(20,21)22)13(18,19)15(23,24)28(26,27)25-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,25H,1-7H2.
What are the key properties of N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide has a molecular weight of 447.36 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is sourced from PubChem (CID 129294870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).