N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide

C11H15ClFNO2S — CID 65032744

IUPACN-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCC(C)Cl
InChIInChI=1S/C11H15ClFNO2S/c1-8-7-10(13)3-4-11(8)17(15,16)14-6-5-9(2)12/h3-4,7,9,14H,5-6H2,1-2H3
InChIKeyQTPSBFUQMVSFTH-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.43
Rot. Bonds5

About N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide

N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 65032744) has the molecular formula C11H15ClFNO2S and a molecular weight of 279.76 g/mol. Its IUPAC name is N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID65032744
Molecular FormulaC11H15ClFNO2S
Molecular Weight279.76 g/mol
Exact Mass279.05
IUPAC NameN-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCC(C)Cl
InChIInChI=1S/C11H15ClFNO2S/c1-8-7-10(13)3-4-11(8)17(15,16)14-6-5-9(2)12/h3-4,7,9,14H,5-6H2,1-2H3
InChIKeyQTPSBFUQMVSFTH-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.43
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-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide (CID 65032744) is N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCC(C)Cl.
What is the InChIKey of N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is QTPSBFUQMVSFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2S/c1-8-7-10(13)3-4-11(8)17(15,16)14-6-5-9(2)12/h3-4,7,9,14H,5-6H2,1-2H3.
What are the key properties of N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide?
N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 279.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 65032744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).