N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C9H17F6NO4S3 — CID 134716356

IUPACN-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCS(C)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F6NO4S3/c1-4-6-7-21(3,5-2)16(22(17,18)8(10,11)12)23(19,20)9(13,14)15/h4-7H2,1-3H3
InChIKeyPJOPNDVKBMYCCD-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.16
Rot. Bonds7

About N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 134716356) has the molecular formula C9H17F6NO4S3 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID134716356
Molecular FormulaC9H17F6NO4S3
Molecular Weight413.43 g/mol
Exact Mass413.02
IUPAC NameN-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCS(C)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F6NO4S3/c1-4-6-7-21(3,5-2)16(22(17,18)8(10,11)12)23(19,20)9(13,14)15/h4-7H2,1-3H3
InChIKeyPJOPNDVKBMYCCD-UHFFFAOYSA-N
XLogP3.16
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 134716356) is N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCS(C)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is PJOPNDVKBMYCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F6NO4S3/c1-4-6-7-21(3,5-2)16(22(17,18)8(10,11)12)23(19,20)9(13,14)15/h4-7H2,1-3H3.
What are the key properties of N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 413.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butyl-ethyl-methyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 134716356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).