N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide

C11H21ClF3NO2S — CID 106118291

IUPACN-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCCC(CCCl)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO2S/c1-2-4-10(5-7-12)9-16-19(17,18)8-3-6-11(13,14)15/h10,16H,2-9H2,1H3
InChIKeyPRDIUJNIUHEZFB-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.29
Rot. Bonds10

About N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 106118291) has the molecular formula C11H21ClF3NO2S and a molecular weight of 323.81 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID106118291
Molecular FormulaC11H21ClF3NO2S
Molecular Weight323.81 g/mol
Exact Mass323.09
IUPAC NameN-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCCC(CCCl)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO2S/c1-2-4-10(5-7-12)9-16-19(17,18)8-3-6-11(13,14)15/h10,16H,2-9H2,1H3
InChIKeyPRDIUJNIUHEZFB-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 106118291) is N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide is CCCC(CCCl)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is PRDIUJNIUHEZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClF3NO2S/c1-2-4-10(5-7-12)9-16-19(17,18)8-3-6-11(13,14)15/h10,16H,2-9H2,1H3.
What are the key properties of N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 323.81 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 106118291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).