2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide

C11H13ClF3NO3S — CID 86931251

IUPAC2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCOCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C11H13ClF3NO3S/c12-9-4-1-2-5-10(9)20(17,18)16-6-3-7-19-8-11(13,14)15/h1-2,4-5,16H,3,6-8H2
InChIKeyVSZCFIKERYFQAI-UHFFFAOYSA-N
MW331.74 g/mol
LogP2.59
Rot. Bonds7

About 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide

2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide (PubChem CID 86931251) has the molecular formula C11H13ClF3NO3S and a molecular weight of 331.74 g/mol. Its IUPAC name is 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide
PubChem CID86931251
Molecular FormulaC11H13ClF3NO3S
Molecular Weight331.74 g/mol
Exact Mass331.03
IUPAC Name2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCOCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C11H13ClF3NO3S/c12-9-4-1-2-5-10(9)20(17,18)16-6-3-7-19-8-11(13,14)15/h1-2,4-5,16H,3,6-8H2
InChIKeyVSZCFIKERYFQAI-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminooxypropyl)-2-chlorobenzenesulfonamide
CID 39364398
2-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 154576267
N-(3-bromopropyl)-2-chlorobenzenesulfonamide
CID 43133713
2-chloro-N-[4-(4-chlorophenoxy)butyl]benzenesulfonamide
CID 17475981
2-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 114008764
2-chloro-N-[2-(4-chlorophenoxy)ethyl]benzenesulfonamide
CID 30171874
2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide
CID 46644070
2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721154
2-bromo-N-[3-(2-chloroethoxy)propyl]benzenesulfonamide
CID 114171204
2-chloro-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 7509950
2-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 3763853
N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide
CID 55559217

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide (CID 86931251) is 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide is O=S(=O)(NCCCOCC(F)(F)F)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide?
The InChIKey is VSZCFIKERYFQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO3S/c12-9-4-1-2-5-10(9)20(17,18)16-6-3-7-19-8-11(13,14)15/h1-2,4-5,16H,3,6-8H2.
What are the key properties of 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide?
2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide has a molecular weight of 331.74 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 86931251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).