3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide

C9H14F7IN2O2S — CID 58918820

IUPAC3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide
SMILESCN(I)CCCNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F7IN2O2S/c1-19(17)5-2-4-18-22(20,21)6-3-7(10,8(11,12)13)9(14,15)16/h18H,2-6H2,1H3
InChIKeyGWRGJDNLBJHKCL-UHFFFAOYSA-N
MW474.18 g/mol
LogP2.80
Rot. Bonds8

About 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide

3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide (PubChem CID 58918820) has the molecular formula C9H14F7IN2O2S and a molecular weight of 474.18 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide
PubChem CID58918820
Molecular FormulaC9H14F7IN2O2S
Molecular Weight474.18 g/mol
Exact Mass473.97
IUPAC Name3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide
SMILESCN(I)CCCNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F7IN2O2S/c1-19(17)5-2-4-18-22(20,21)6-3-7(10,8(11,12)13)9(14,15)16/h18H,2-6H2,1H3
InChIKeyGWRGJDNLBJHKCL-UHFFFAOYSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide?
The IUPAC name of 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide (CID 58918820) is 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide.
What is the SMILES notation for 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide?
The canonical SMILES for 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide is CN(I)CCCNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide?
The InChIKey is GWRGJDNLBJHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F7IN2O2S/c1-19(17)5-2-4-18-22(20,21)6-3-7(10,8(11,12)13)9(14,15)16/h18H,2-6H2,1H3.
What are the key properties of 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide?
3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide has a molecular weight of 474.18 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-N-[3-[iodo(methyl)amino]propyl]-3-(trifluoromethyl)butane-1-sulfonamide is sourced from PubChem (CID 58918820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).