N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C10H18F6N2O8S4 — CID 126628584

IUPACN-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(CCN(S(C)(=O)=O)S(C)(=O)=O)CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F6N2O8S4/c1-8(4-6-17(27(2,19)20)28(3,21)22)5-7-18(29(23,24)9(11,12)13)30(25,26)10(14,15)16/h8H,4-7H2,1-3H3
InChIKeyWPEICAOWDNPGGK-UHFFFAOYSA-N
MW536.52 g/mol
LogP0.63
Rot. Bonds10

About N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126628584) has the molecular formula C10H18F6N2O8S4 and a molecular weight of 536.52 g/mol. Its IUPAC name is N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126628584
Molecular FormulaC10H18F6N2O8S4
Molecular Weight536.52 g/mol
Exact Mass535.99
IUPAC NameN-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(CCN(S(C)(=O)=O)S(C)(=O)=O)CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F6N2O8S4/c1-8(4-6-17(27(2,19)20)28(3,21)22)5-7-18(29(23,24)9(11,12)13)30(25,26)10(14,15)16/h8H,4-7H2,1-3H3
InChIKeyWPEICAOWDNPGGK-UHFFFAOYSA-N
XLogP0.63
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126628584) is N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CC(CCN(S(C)(=O)=O)S(C)(=O)=O)CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is WPEICAOWDNPGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F6N2O8S4/c1-8(4-6-17(27(2,19)20)28(3,21)22)5-7-18(29(23,24)9(11,12)13)30(25,26)10(14,15)16/h8H,4-7H2,1-3H3.
What are the key properties of N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 536.52 g/mol, XLogP of 0.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126628584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).