N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide

C10H17F3N2O3S — CID 82903400

IUPACN-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-18-8-7-15(6-3-5-14)19(16,17)9-2-4-10(11,12)13/h2-4,6-9H2,1H3
InChIKeyNVULQEWQNKFXNX-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.52
Rot. Bonds9

About N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide

N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide (PubChem CID 82903400) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide
PubChem CID82903400
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC NameN-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-18-8-7-15(6-3-5-14)19(16,17)9-2-4-10(11,12)13/h2-4,6-9H2,1H3
InChIKeyNVULQEWQNKFXNX-UHFFFAOYSA-N
XLogP1.52
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide (CID 82903400) is N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide is COCCN(CCC#N)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide?
The InChIKey is NVULQEWQNKFXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-18-8-7-15(6-3-5-14)19(16,17)9-2-4-10(11,12)13/h2-4,6-9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide?
N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide has a molecular weight of 302.32 g/mol, XLogP of 1.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide is sourced from PubChem (CID 82903400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).