N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide

C8H13F3N2O2S — CID 82903698

IUPACN-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C#N)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-7(5-12)6-13-16(14,15)4-2-3-8(9,10)11/h7,13H,2-4,6H2,1H3
InChIKeyKMCKWCNMKNAWGW-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.41
Rot. Bonds6

About N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 82903698) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID82903698
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC NameN-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C#N)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-7(5-12)6-13-16(14,15)4-2-3-8(9,10)11/h7,13H,2-4,6H2,1H3
InChIKeyKMCKWCNMKNAWGW-UHFFFAOYSA-N
XLogP1.41
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 82903698) is N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(C#N)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is KMCKWCNMKNAWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c1-7(5-12)6-13-16(14,15)4-2-3-8(9,10)11/h7,13H,2-4,6H2,1H3.
What are the key properties of N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 258.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 82903698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).