N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide

C13H19BrFNO2S — CID 107158198

IUPACN-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(Br)CC(C)C
InChIInChI=1S/C13H19BrFNO2S/c1-9(2)6-11(14)8-16-19(17,18)13-5-4-12(15)7-10(13)3/h4-5,7,9,11,16H,6,8H2,1-3H3
InChIKeyLPOOQOYODOHTMD-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.22
Rot. Bonds6

About N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide

N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 107158198) has the molecular formula C13H19BrFNO2S and a molecular weight of 352.27 g/mol. Its IUPAC name is N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID107158198
Molecular FormulaC13H19BrFNO2S
Molecular Weight352.27 g/mol
Exact Mass351.03
IUPAC NameN-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(Br)CC(C)C
InChIInChI=1S/C13H19BrFNO2S/c1-9(2)6-11(14)8-16-19(17,18)13-5-4-12(15)7-10(13)3/h4-5,7,9,11,16H,6,8H2,1-3H3
InChIKeyLPOOQOYODOHTMD-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114295737
4-fluoro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102913112
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066027
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
4-fluoro-2-methyl-N-[6-(2-methylpropylamino)-3-pyridinyl]benzenesulfonamide
CID 113009667
4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
CID 107155387
4-fluoro-N-[3-(1-hydroxyethyl)phenyl]-2-methylbenzenesulfonamide
CID 43508631
2,5-difluoro-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 83030725
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
2-amino-4-fluoro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102903293
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
2-amino-N-(2,3-dimethylbutyl)-4-fluorobenzenesulfonamide
CID 64568404

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide (CID 107158198) is N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC(Br)CC(C)C.
What is the InChIKey of N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is LPOOQOYODOHTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2S/c1-9(2)6-11(14)8-16-19(17,18)13-5-4-12(15)7-10(13)3/h4-5,7,9,11,16H,6,8H2,1-3H3.
What are the key properties of N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide?
N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 352.27 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 107158198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).