N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide

C11H15ClFNO3S — CID 65033468

IUPACN-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCOCCCl
InChIInChI=1S/C11H15ClFNO3S/c1-9-8-10(13)2-3-11(9)18(15,16)14-5-7-17-6-4-12/h2-3,8,14H,4-7H2,1H3
InChIKeyPPQMBVMSCVMYPU-UHFFFAOYSA-N
MW295.76 g/mol
LogP1.67
Rot. Bonds7

About N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 65033468) has the molecular formula C11H15ClFNO3S and a molecular weight of 295.76 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID65033468
Molecular FormulaC11H15ClFNO3S
Molecular Weight295.76 g/mol
Exact Mass295.04
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCOCCCl
InChIInChI=1S/C11H15ClFNO3S/c1-9-8-10(13)2-3-11(9)18(15,16)14-5-7-17-6-4-12/h2-3,8,14H,4-7H2,1H3
InChIKeyPPQMBVMSCVMYPU-UHFFFAOYSA-N
XLogP1.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 51.67
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 N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 65033468) is N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCOCCCl.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is PPQMBVMSCVMYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO3S/c1-9-8-10(13)2-3-11(9)18(15,16)14-5-7-17-6-4-12/h2-3,8,14H,4-7H2,1H3.
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 295.76 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 65033468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).