N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide

C12H19F2NO5S2 — CID 58961971

IUPACN-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOOO
InChIInChI=1S/C12H19F2NO5S2/c13-12(14,21-20-19-16)22(17,18)15-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15-16H,1-7H2
InChIKeyRPFYHJOZKXCDOG-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.74
Rot. Bonds7

About N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide

N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide (PubChem CID 58961971) has the molecular formula C12H19F2NO5S2 and a molecular weight of 359.42 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
PubChem CID58961971
Molecular FormulaC12H19F2NO5S2
Molecular Weight359.42 g/mol
Exact Mass359.07
IUPAC NameN-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOOO
InChIInChI=1S/C12H19F2NO5S2/c13-12(14,21-20-19-16)22(17,18)15-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15-16H,1-7H2
InChIKeyRPFYHJOZKXCDOG-UHFFFAOYSA-N
XLogP2.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 162648264
N-[2-[2-(aminomethyl)-2-adamantyl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 21888274
N-(1-adamantylmethyl)-1,1-difluoromethanesulfonamide
CID 58436051
N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide
CID 58436072
N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
CID 58961970
N-(1-adamantylmethyl)-1,1,1-trifluoromethanesulfonamide
CID 68012406
N-(1-adamantylmethyl)-1-fluoromethanesulfonamide
CID 68022918
2-(1-Adamantylmethylsulfamoyl)-1,1-difluoroethanesulfonic acid
CID 88487530
1-Adamantylmethylsulfamoyl(difluoro)methanesulfonic acid
CID 88487537
2-(1-Adamantylmethylsulfamoyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 88487576
N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide
CID 88916709
5-(1-Adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid
CID 89153490

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide (CID 58961971) is N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide is O=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOOO.
What is the InChIKey of N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide?
The InChIKey is RPFYHJOZKXCDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO5S2/c13-12(14,21-20-19-16)22(17,18)15-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15-16H,1-7H2.
What are the key properties of N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide?
N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide has a molecular weight of 359.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide is sourced from PubChem (CID 58961971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).