N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide

C18H21F2NO3S — CID 19860703

IUPACN-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(F)(F)CCOCc2ccccc2)cc1
InChIInChI=1S/C18H21F2NO3S/c1-15-7-9-17(10-8-15)25(22,23)21-14-18(19,20)11-12-24-13-16-5-3-2-4-6-16/h2-10,21H,11-14H2,1H3
InChIKeyUUXNWUQJSVPNDA-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.52
Rot. Bonds9

About N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide

N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide (PubChem CID 19860703) has the molecular formula C18H21F2NO3S and a molecular weight of 369.43 g/mol. Its IUPAC name is N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide
PubChem CID19860703
Molecular FormulaC18H21F2NO3S
Molecular Weight369.43 g/mol
Exact Mass369.12
IUPAC NameN-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(F)(F)CCOCc2ccccc2)cc1
InChIInChI=1S/C18H21F2NO3S/c1-15-7-9-17(10-8-15)25(22,23)21-14-18(19,20)11-12-24-13-16-5-3-2-4-6-16/h2-10,21H,11-14H2,1H3
InChIKeyUUXNWUQJSVPNDA-UHFFFAOYSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide (CID 19860703) is N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(F)(F)CCOCc2ccccc2)cc1.
What is the InChIKey of N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide?
The InChIKey is UUXNWUQJSVPNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO3S/c1-15-7-9-17(10-8-15)25(22,23)21-14-18(19,20)11-12-24-13-16-5-3-2-4-6-16/h2-10,21H,11-14H2,1H3.
What are the key properties of N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide?
N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide has a molecular weight of 369.43 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-4-phenylmethoxybutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 19860703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).