N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H13ClF6N2O4S2 — CID 154973214

IUPACN-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC(CC)(NCl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13ClF6N2O4S2/c1-3-5-6(4-2,16-9)17(22(18,19)7(10,11)12)23(20,21)8(13,14)15/h16H,3-5H2,1-2H3
InChIKeyBCNOAPWFRPWKKZ-UHFFFAOYSA-N
MW414.78 g/mol
LogP2.64
Rot. Bonds7

About N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 154973214) has the molecular formula C8H13ClF6N2O4S2 and a molecular weight of 414.78 g/mol. Its IUPAC name is N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID154973214
Molecular FormulaC8H13ClF6N2O4S2
Molecular Weight414.78 g/mol
Exact Mass413.99
IUPAC NameN-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC(CC)(NCl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13ClF6N2O4S2/c1-3-5-6(4-2,16-9)17(22(18,19)7(10,11)12)23(20,21)8(13,14)15/h16H,3-5H2,1-2H3
InChIKeyBCNOAPWFRPWKKZ-UHFFFAOYSA-N
XLogP2.64
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminopropan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606283
N-[2-(chloroamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606321
N-(2-aminobutan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126608055
N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
CID 126608056
1,1,1-trifluoro-N-[1-(trifluoromethylsulfonylamino)cyclohexyl]methanesulfonamide
CID 140489981
N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 148269461
N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154973216
N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154973313
1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154973315
N-(3-aminohexan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 156346892
N-[3-(chloroamino)-2-methylpentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 156347808
N-(2-aminopentan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 166667972

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 154973214) is N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCC(CC)(NCl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is BCNOAPWFRPWKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF6N2O4S2/c1-3-5-6(4-2,16-9)17(22(18,19)7(10,11)12)23(20,21)8(13,14)15/h16H,3-5H2,1-2H3.
What are the key properties of N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 414.78 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 154973214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).