4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide

C8H16ClF2NO3S — CID 107483905

IUPAC4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)N(CCO)CC(F)F
InChIInChI=1S/C8H16ClF2NO3S/c9-3-1-2-6-16(14,15)12(4-5-13)7-8(10)11/h8,13H,1-7H2
InChIKeyKZQBCBHSWKJJTQ-UHFFFAOYSA-N
MW279.74 g/mol
LogP0.89
Rot. Bonds9

About 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide

4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide (PubChem CID 107483905) has the molecular formula C8H16ClF2NO3S and a molecular weight of 279.74 g/mol. Its IUPAC name is 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide
PubChem CID107483905
Molecular FormulaC8H16ClF2NO3S
Molecular Weight279.74 g/mol
Exact Mass279.05
IUPAC Name4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)N(CCO)CC(F)F
InChIInChI=1S/C8H16ClF2NO3S/c9-3-1-2-6-16(14,15)12(4-5-13)7-8(10)11/h8,13H,1-7H2
InChIKeyKZQBCBHSWKJJTQ-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.74
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide (CID 107483905) is 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide is O=S(=O)(CCCCCl)N(CCO)CC(F)F.
What is the InChIKey of 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide?
The InChIKey is KZQBCBHSWKJJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClF2NO3S/c9-3-1-2-6-16(14,15)12(4-5-13)7-8(10)11/h8,13H,1-7H2.
What are the key properties of 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide?
4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide has a molecular weight of 279.74 g/mol, XLogP of 0.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide is sourced from PubChem (CID 107483905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).