N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide

C12H15BrF3NO2S — CID 107206320

IUPACN-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
SMILESCN(CCCCCBr)S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H15BrF3NO2S/c1-17(6-4-2-3-5-13)20(18,19)12-10(15)7-9(14)8-11(12)16/h7-8H,2-6H2,1H3
InChIKeySPBCQRJLBCMMBB-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.29
Rot. Bonds7

About N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide

N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide (PubChem CID 107206320) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
PubChem CID107206320
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC NameN-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
SMILESCN(CCCCCBr)S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H15BrF3NO2S/c1-17(6-4-2-3-5-13)20(18,19)12-10(15)7-9(14)8-11(12)16/h7-8H,2-6H2,1H3
InChIKeySPBCQRJLBCMMBB-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
CID 80670108
N-(5-chloropentyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107329442
N-(3-bromopropyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 106441786
N-(5-bromopentyl)-5-fluoro-N-methylpyridine-3-sulfonamide
CID 107206296
4-amino-2,6-difluoro-N-methyl-N-pentylbenzenesulfonamide
CID 54888877
N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide
CID 62686253
2,4,6-trifluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387138
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
CID 107326329
N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 107206330
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzenesulfonamide
CID 60844245
N-(5-bromopentyl)-5-chloro-N,4-dimethylthiophene-2-sulfonamide
CID 107206301
4-amino-2,6-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849886

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide (CID 107206320) is N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide is CN(CCCCCBr)S(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide?
The InChIKey is SPBCQRJLBCMMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c1-17(6-4-2-3-5-13)20(18,19)12-10(15)7-9(14)8-11(12)16/h7-8H,2-6H2,1H3.
What are the key properties of N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide?
N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide has a molecular weight of 374.22 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 107206320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).